C664-0067 Screening compound: N-[(4-chlorophenyl)methyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide

C664-0067 Screening compound: N-[(4-chlorophenyl)methyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide
C664-0067 Screening compound: N-[(4-chlorophenyl)methyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C664-0067
N-[(4-chlorophenyl)methyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-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

C664-0067

Molecular Formula

C22H21ClN4O3S (C22 H21 ClN4 O3 S)

Compound Name

N-[(4-chlorophenyl)methyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide

IUPAC name

N-[(4-chlorophenyl)methyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-3-yl}butanamide

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCC(NCc(cc3)ccc3Cl)=O)=O)c2NC1=S

InChI

InChI=1S/C22H21ClN4O3S/c1-30-15-8-9-17-16(11-15)19-20(25-17)21(29)27(22(31)26-19)10-2-3-18(28)24-12-13-4-6-14(23)7-5-13/h4-9,11,25H,2-3,10,12H2,1H3,(H,24,28)(H,26,31)

InChI Key

FDRTZCUYHOKYMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780560

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.95

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.699

Distribution Coefficient, logD

2.699

Water Solubility, LogSw

-3.61

Polar Surface Area

67.270

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

-1.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C664-0067 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C664-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C664-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0067
  • 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 C664-0067 available by request