C791-0553 Screening compound: N-(5-chloro-2-methylphenyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea

C791-0553 Screening compound: N-(5-chloro-2-methylphenyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea
C791-0553 Screening compound: N-(5-chloro-2-methylphenyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0553
N-(5-chloro-2-methylphenyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea

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

C791-0553

Molecular Formula

C21H23ClN4O2S (C21 H23 ClN4 O2 S)

Compound Name

N-(5-chloro-2-methylphenyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea

IUPAC name

1-(5-chloro-2-methylphenyl)-3-{412-dimethyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-5-yl}urea

SMILES

CC(CCC1=Nc2c3c(C)c(NC(Nc4c(C)ccc(Cl)c4)=O)s2)CCN1C3=O

InChI

InChI=1S/C21H23ClN4O2S/c1-11-4-7-16-24-19-17(20(27)26(16)9-8-11)13(3)18(29-19)25-21(28)23-15-10-14(22)6-5-12(15)2/h5-6,10-11H,4,7-9H2,1-3H3,(H2,23,25,28)/t11-/m1/s1

InChI Key

FAHYPSQPJHIWNU-LLVKDONJSA-N

MDL Number (MFCD)

MFCD14795798

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.96

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.518

Distribution Coefficient, logD

4.499

Water Solubility, LogSw

-4.93

Polar Surface Area

57.003

Acid Dissociation Constant (pKa)

8.74

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C791-0553 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C791-0553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0553?
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What is the minimum amount of C791-0553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0553
  • 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 C791-0553 available by request