H031-0001 Screening compound: (2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,12,21,23-tetrahydroxy-10-(4-isobutylpiperazin-1-yl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate

H031-0001 Screening compound: (2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,12,21,23-tetrahydroxy-10-(4-isobutylpiperazin-1-yl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
H031-0001 Screening compound: (2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,12,21,23-tetrahydroxy-10-(4-isobutylpiperazin-1-yl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound H031-0001
(2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,12,21,23-tetrahydroxy-10-(4-isobutylpiperazin-1-yl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

H031-0001

Molecular Formula

C51H64N4O13 (C51 H64 N4 O13)

Compound Name

(2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,12,21,23-tetrahydroxy-10-(4-isobutylpiperazin-1-yl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate

IUPAC name

(7S9E11R12S13S14R15R16R17S18S19E)-2151732-tetrahydroxy-11-methoxy-371214161822-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-62337-trioxo-82738-trioxa-2434-diazahexacyclo[23.11.1.1^{47}.0^{536}.0^{2635}.0^{2833}]octatriaconta-135(36)919212528(33)293134-undecaen-13-yl acetate

SMILES

CC(C)CN(CC1)CCN1c(cc1O)cc(O2)c1N=C(c(c(C1=O)c(c(C)c3O)O[C@]1(C)O/C=C/[C@H]([C@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C1/C)O)O)OC(C)=O)OC)c3C3=O)C2=C3NC1=O

InChI

InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1

InChI Key

UEFHFKKWYKVLDC-XTZSAOEUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

941.09

Hydrogen Bond Acceptors Count

19.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

17

Partition Coefficient, logP

6.130

Distribution Coefficient, logD

5.415

Water Solubility, LogSw

-5.42

Polar Surface Area

174.213

Acid Dissociation Constant (pKa)

8.52

Base Dissociation Constant (pKb)

8.02

Number of Chiral Centers

9.00

Percent sp3 carbon bonding

50.98

H031-0001 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with H031-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of H031-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H031-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H031-0001
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of H031-0001 available by request