C661-0085 Screening compound: 3-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(3-methylbutyl)propanamide

C661-0085 Screening compound: 3-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(3-methylbutyl)propanamide
C661-0085 Screening compound: 3-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(3-methylbutyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C661-0085
3-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-(3-methylbutyl)propanamide

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

C661-0085

Molecular Formula

C19H24N4O3S (C19 H24 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)CCNC(CCN(C(c([nH]c(cc1)c2cc1OC)c2N1)=O)C1=S)=O

InChI

InChI=1S/C19H24N4O3S/c1-11(2)6-8-20-15(24)7-9-23-18(25)17-16(22-19(23)27)13-10-12(26-3)4-5-14(13)21-17/h4-5,10-11,21H,6-9H2,1-3H3,(H,20,24)(H,22,27)

InChI Key

CLZUGYUVCGXFOS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780532

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.49

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

2.225

Distribution Coefficient, logD

2.225

Water Solubility, LogSw

-2.96

Polar Surface Area

67.383

Acid Dissociation Constant (pKa)

10.95

Base Dissociation Constant (pKb)

0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

C661-0085 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 C661-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C661-0085?
Check Price and Availability of C661-0085, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C661-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C661-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C661-0085
  • 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 C661-0085 available by request