C336-0090 Screening compound: 3-(5-{[2-(5-CHLORO-2-METHOXYANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)-N~1~-CYCLOHEXYLPROPANAMIDE

C336-0090 Screening compound: 3-(5-{[2-(5-CHLORO-2-METHOXYANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)-N~1~-CYCLOHEXYLPROPANAMIDE
C336-0090 Screening compound: 3-(5-{[2-(5-CHLORO-2-METHOXYANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)-N~1~-CYCLOHEXYLPROPANAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C336-0090
3-(5-{[2-(5-CHLORO-2-METHOXYANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)-N~1~-CYCLOHEXYLPROPANAMIDE

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

C336-0090

Molecular Formula

C28H30ClN5O4S (C28 H30 ClN5 O4 S)

Compound Name

3-(5-{[2-(5-CHLORO-2-METHOXYANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)-N~1~-CYCLOHEXYLPROPANAMIDE

IUPAC name

n/a

SMILES

COc(ccc(Cl)c1)c1NC(CSC(N1C2CCC(NC3CCCCC3)=O)=Nc(cccc3)c3C1=NC2=O)=O

InChI

InChI=1S/C28H30ClN5O4S/c1-38-23-13-11-17(29)15-21(23)31-25(36)16-39-28-32-20-10-6-5-9-19(20)26-33-27(37)22(34(26)28)12-14-24(35)30-18-7-3-2-4-8-18/h5-6,9-11,13,15,18,22H,2-4,7-8,12,14,16H2,1H3,(H,30,35)(H,31,36)/t22-/m0/s1

InChI Key

PJMYBNSQBSVXBQ-QFIPXVFZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

568.1

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.665

Distribution Coefficient, logD

3.663

Water Solubility, LogSw

-4.22

Polar Surface Area

89.430

Acid Dissociation Constant (pKa)

9.70

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.30

C336-0090 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

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

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C336-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C336-0090?
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What is the minimum amount of C336-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C336-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C336-0090
  • 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 C336-0090 available by request