C202-3045 Screening compound: 6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C202-3045 Screening compound: 6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C202-3045 Screening compound: 6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-3045
6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

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

C202-3045

Molecular Formula

C22H27N5O3S (C22 H27 N5 O3 S)

Compound Name

6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

66-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

CCCCCSc1nn(C(c2cc([N+]([O-])=O)ccc2)C(C(CC(C)(C)C2)=O)=C2N2)c2n1

InChI

InChI=1S/C22H27N5O3S/c1-4-5-6-10-31-21-24-20-23-16-12-22(2,3)13-17(28)18(16)19(26(20)25-21)14-8-7-9-15(11-14)27(29)30/h7-9,11,19H,4-6,10,12-13H2,1-3H3,(H,23,24,25)/t19-/m0/s1

InChI Key

HCTIDTCDOZXMNO-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14731459

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.712

Distribution Coefficient, logD

5.486

Water Solubility, LogSw

-5.19

Polar Surface Area

82.720

Acid Dissociation Constant (pKa)

7.57

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

C202-3045 in Drug Discovery

Included in Screening Libraries

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C202-3045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-3045?
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What is the minimum amount of C202-3045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-3045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-3045
  • 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 C202-3045 available by request