Y041-8996 Screening compound: N-(3-chloro-2-methylphenyl)-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide

Y041-8996 Screening compound: N-(3-chloro-2-methylphenyl)-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide
Y041-8996 Screening compound: N-(3-chloro-2-methylphenyl)-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-8996
N-(3-chloro-2-methylphenyl)-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide

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

Y041-8996

Molecular Formula

C19H18ClN3O3 (C19 H18 ClN3 O3)

Compound Name

N-(3-chloro-2-methylphenyl)-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide

IUPAC name

N-(3-chloro-2-methylphenyl)-3-(25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl)propanamide

SMILES

Cc(c(NC(CCC(C(Nc1c2cccc1)=O)NC2=O)=O)ccc1)c1Cl

InChI

InChI=1S/C19H18ClN3O3/c1-11-13(20)6-4-8-14(11)21-17(24)10-9-16-19(26)22-15-7-3-2-5-12(15)18(25)23-16/h2-8,16H,9-10H2,1H3,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1

InChI Key

VOGORFUXPXGZEK-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14204480

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.82

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.185

Distribution Coefficient, logD

3.174

Water Solubility, LogSw

-3.74

Polar Surface Area

73.402

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.05

Y041-8996 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y041-8996 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y041-8996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-8996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-8996
  • 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 Y041-8996 available by request