H010-0021 Screening compound: [(3AS)-5-(4-METHOXYBENZYL)-8-NITRO-4-OXO-1,2,3,3A,4,5-HEXAHYDRO-6H-PYRROLO[1,2-A][1,4]BENZODIAZEPIN-6-YLIDEN](TERT-BUTYLAMINO)METHYL CYANIDE

H010-0021 Screening compound: [(3AS)-5-(4-METHOXYBENZYL)-8-NITRO-4-OXO-1,2,3,3A,4,5-HEXAHYDRO-6H-PYRROLO[1,2-A][1,4]BENZODIAZEPIN-6-YLIDEN](TERT-BUTYLAMINO)METHYL CYANIDE
H010-0021 Screening compound: [(3AS)-5-(4-METHOXYBENZYL)-8-NITRO-4-OXO-1,2,3,3A,4,5-HEXAHYDRO-6H-PYRROLO[1,2-A][1,4]BENZODIAZEPIN-6-YLIDEN](TERT-BUTYLAMINO)METHYL CYANIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound H010-0021
[(3AS)-5-(4-METHOXYBENZYL)-8-NITRO-4-OXO-1,2,3,3A,4,5-HEXAHYDRO-6H-PYRROLO[1,2-A][1,4]BENZODIAZEPIN-6-YLIDEN](TERT-BUTYLAMINO)METHYL CYANIDE

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

H010-0021

Molecular Formula

C26H29N5O4 (C26 H29 N5 O4)

Compound Name

[(3AS)-5-(4-METHOXYBENZYL)-8-NITRO-4-OXO-1,2,3,3A,4,5-HEXAHYDRO-6H-PYRROLO[1,2-A][1,4]BENZODIAZEPIN-6-YLIDEN](TERT-BUTYLAMINO)METHYL CYANIDE

IUPAC name

n/a

SMILES

CC(C)(C)N/C(/C#N)=C(\c(cc(cc1)[N+]([O-])=O)c1N1C2CCC1)/N(Cc(cc1)ccc1OC)C2=O

InChI

InChI=1S/C26H29N5O4/c1-26(2,3)28-21(15-27)24-20-14-18(31(33)34)9-12-22(20)29-13-5-6-23(29)25(32)30(24)16-17-7-10-19(35-4)11-8-17/h7-12,14,23,28H,5-6,13,16H2,1-4H3/t23-/m1/s1

InChI Key

HJUHSPAICCZAIF-HSZRJFAPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.243

Distribution Coefficient, logD

4.243

Water Solubility, LogSw

-4.35

Polar Surface Area

89.579

Acid Dissociation Constant (pKa)

15.74

Base Dissociation Constant (pKb)

3.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

H010-0021 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with H010-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H010-0021?
Check Price and Availability of H010-0021, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of H010-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H010-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H010-0021
  • 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 H010-0021 available by request