C066-3523 Screening compound: 4-(5-chloro-2-methylphenyl)-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}piperazine-1-carbothioamide

C066-3523 Screening compound: 4-(5-chloro-2-methylphenyl)-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}piperazine-1-carbothioamide
C066-3523 Screening compound: 4-(5-chloro-2-methylphenyl)-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}piperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-3523
4-(5-chloro-2-methylphenyl)-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}piperazine-1-carbothioamide

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

C066-3523

Molecular Formula

C25H28ClN5OS (C25 H28 ClN5 OS)

Compound Name

4-(5-chloro-2-methylphenyl)-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}piperazine-1-carbothioamide

IUPAC name

4-(5-chloro-2-methylphenyl)-N-{12-oxo-6H7H8H9H10H12H-azepino[21-b]quinazolin-2-yl}piperazine-1-carbothioamide

SMILES

Cc(ccc(Cl)c1)c1N(CC1)CCN1C(Nc(cc1)cc2c1N=C(CCCCC1)N1C2=O)=S

InChI

InChI=1S/C25H28ClN5OS/c1-17-6-7-18(26)15-22(17)29-11-13-30(14-12-29)25(33)27-19-8-9-21-20(16-19)24(32)31-10-4-2-3-5-23(31)28-21/h6-9,15-16H,2-5,10-14H2,1H3,(H,27,33)

InChI Key

AUCSDHFIPBEYAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14715670

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.05

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.064

Distribution Coefficient, logD

5.064

Water Solubility, LogSw

-4.89

Polar Surface Area

40.577

Acid Dissociation Constant (pKa)

14.56

Base Dissociation Constant (pKb)

4.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

C066-3523 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C066-3523 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-3523?
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What is the minimum amount of C066-3523 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-3523
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-3523
  • 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 C066-3523 available by request