Y042-7420 Screening compound: N-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-methylbutyl]-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide

Y042-7420 Screening compound: N-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-methylbutyl]-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide
Y042-7420 Screening compound: N-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-methylbutyl]-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-7420
N-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-methylbutyl]-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide

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

Y042-7420

Molecular Formula

C23H25N5O3 (C23 H25 N5 O3)

Compound Name

N-[(1S)-1-(1H-1,3-benzimidazol-2-yl)-3-methylbutyl]-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide

IUPAC name

N-[(1S)-1-(1H-13-benzodiazol-2-yl)-3-methylbutyl]-4-{57-dioxo-5H6H7H-pyrrolo[34-b]pyridin-6-yl}butanamide

SMILES

CC(C)CC(c1nc(cccc2)c2[nH]1)NC(CCCN(C(c1cccnc11)=O)C1=O)=O

InChI

InChI=1S/C23H25N5O3/c1-14(2)13-18(21-26-16-8-3-4-9-17(16)27-21)25-19(29)10-6-12-28-22(30)15-7-5-11-24-20(15)23(28)31/h3-5,7-9,11,14,18H,6,10,12-13H2,1-2H3,(H,25,29)(H,26,27)/t18-/m0/s1

InChI Key

VMSRJFUUGRLJRX-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.317

Distribution Coefficient, logD

1.315

Water Solubility, LogSw

-2.01

Polar Surface Area

82.772

Acid Dissociation Constant (pKa)

11.54

Base Dissociation Constant (pKb)

4.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

Y042-7420 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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 Y042-7420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-7420?
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What is the minimum amount of Y042-7420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-7420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-7420
  • 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 Y042-7420 available by request