C664-0130 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

C664-0130 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
C664-0130 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C664-0130
4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-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

C664-0130

Molecular Formula

C25H26N4O3S (C25 H26 N4 O3 S)

Compound Name

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

IUPAC name

4-{8-methoxy-4-oxo-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-3-yl}-N-(1234-tetrahydronaphthalen-1-yl)butanamide

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCC(NC(CCC3)c4c3cccc4)=O)=O)c2NC1=S

InChI

InChI=1S/C25H26N4O3S/c1-32-16-11-12-20-18(14-16)22-23(27-20)24(31)29(25(33)28-22)13-5-10-21(30)26-19-9-4-7-15-6-2-3-8-17(15)19/h2-3,6,8,11-12,14,19,27H,4-5,7,9-10,13H2,1H3,(H,26,30)(H,28,33)/t19-/m0/s1

InChI Key

RDLUGJNKDAMSCG-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14780578

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.182

Distribution Coefficient, logD

3.182

Water Solubility, LogSw

-3.43

Polar Surface Area

67.114

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

C664-0130 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C664-0130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0130?
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What is the minimum amount of C664-0130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0130
  • 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 C664-0130 available by request