Y042-7245 Screening compound: [(2S)-2-(1H-1,3-benzimidazol-2-yl)tetrahydro-1H-pyrrol-1-yl](4-hydroxy-8-methoxy-3-quinolyl)methanone

Y042-7245 Screening compound: [(2S)-2-(1H-1,3-benzimidazol-2-yl)tetrahydro-1H-pyrrol-1-yl](4-hydroxy-8-methoxy-3-quinolyl)methanone
Y042-7245 Screening compound: [(2S)-2-(1H-1,3-benzimidazol-2-yl)tetrahydro-1H-pyrrol-1-yl](4-hydroxy-8-methoxy-3-quinolyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-7245
[(2S)-2-(1H-1,3-benzimidazol-2-yl)tetrahydro-1H-pyrrol-1-yl](4-hydroxy-8-methoxy-3-quinolyl)methanone

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

Y042-7245

Molecular Formula

C22H20N4O3 (C22 H20 N4 O3)

Compound Name

[(2S)-2-(1H-1,3-benzimidazol-2-yl)tetrahydro-1H-pyrrol-1-yl](4-hydroxy-8-methoxy-3-quinolyl)methanone

IUPAC name

3-[(2S)-2-(1H-13-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-8-methoxyquinolin-4-ol

SMILES

COc(cccc12)c2ncc(C(N(CCC2)C2c2nc(cccc3)c3[nH]2)=O)c1O

InChI

InChI=1S/C22H20N4O3/c1-29-18-10-4-6-13-19(18)23-12-14(20(13)27)22(28)26-11-5-9-17(26)21-24-15-7-2-3-8-16(15)25-21/h2-4,6-8,10,12,17H,5,9,11H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1

InChI Key

BNQCXHDDUQAEKK-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.872

Distribution Coefficient, logD

2.870

Water Solubility, LogSw

-3.14

Polar Surface Area

68.699

Acid Dissociation Constant (pKa)

9.81

Base Dissociation Constant (pKb)

3.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.73

Y042-7245 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Chelators targeting matrix metalloproteinases library (8930 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with Y042-7245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-7245?
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What is the minimum amount of Y042-7245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-7245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-7245
  • 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 Y042-7245 available by request