C664-0011 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(pyridin-2-yl)methyl]butanamide

C664-0011 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(pyridin-2-yl)methyl]butanamide
C664-0011 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(pyridin-2-yl)methyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C664-0011
4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(pyridin-2-yl)methyl]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

C664-0011

Molecular Formula

C21H21N5O3S (C21 H21 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCC(NCc3ncccc3)=O)=O)c2NC1=S

InChI

InChI=1S/C21H21N5O3S/c1-29-14-7-8-16-15(11-14)18-19(24-16)20(28)26(21(30)25-18)10-4-6-17(27)23-12-13-5-2-3-9-22-13/h2-3,5,7-9,11,24H,4,6,10,12H2,1H3,(H,23,27)(H,25,30)

InChI Key

LGTFZZGKLOMOLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06751439

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.194

Distribution Coefficient, logD

1.194

Water Solubility, LogSw

-2.29

Polar Surface Area

76.813

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

4.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C664-0011 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C664-0011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0011?
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What is the minimum amount of C664-0011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0011
  • 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 C664-0011 available by request