Y042-7007 Screening compound: N~1~-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-(methylsulfanyl)propyl]-4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzamide

Y042-7007 Screening compound: N~1~-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-(methylsulfanyl)propyl]-4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzamide
Y042-7007 Screening compound: N~1~-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-(methylsulfanyl)propyl]-4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-7007
N~1~-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-(methylsulfanyl)propyl]-4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzamide

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

Y042-7007

Molecular Formula

C22H25ClN4O3S2 (C22 H25 ClN4 O3 S2)

Compound Name

N~1~-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-(methylsulfanyl)propyl]-4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzamide

IUPAC name

N-[(1S)-1-(1H-13-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4-chloro-3-(11-dioxo-1lambda62-thiazinan-2-yl)benzamide

SMILES

CSCCC(c1nc(cccc2)c2[nH]1)NC(c(cc1)cc(N(CCCC2)S2(=O)=O)c1Cl)=O

InChI

InChI=1S/C22H25ClN4O3S2/c1-31-12-10-19(21-24-17-6-2-3-7-18(17)25-21)26-22(28)15-8-9-16(23)20(14-15)27-11-4-5-13-32(27,29)30/h2-3,6-9,14,19H,4-5,10-13H2,1H3,(H,24,25)(H,26,28)/t19-/m0/s1

InChI Key

AQXHJYXQYUDZSJ-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.05

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.987

Distribution Coefficient, logD

2.987

Water Solubility, LogSw

-3.72

Polar Surface Area

74.942

Acid Dissociation Constant (pKa)

10.91

Base Dissociation Constant (pKb)

3.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

Y042-7007 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-7007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-7007?
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What is the minimum amount of Y042-7007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-7007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-7007
  • 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 Y042-7007 available by request