C791-0570 Screening compound: N-(3-acetylphenyl)-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

C791-0570 Screening compound: N-(3-acetylphenyl)-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
C791-0570 Screening compound: N-(3-acetylphenyl)-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 C791-0570
N-(3-acetylphenyl)-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

C791-0570

Molecular Formula

C22H24N4O3S (C22 H24 N4 O3 S)

Compound Name

N-(3-acetylphenyl)-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-(3-acetylphenyl)-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(Nc4cc(C(C)=O)ccc4)=O)s2)CCN1C3=O

InChI

InChI=1S/C22H24N4O3S/c1-12-7-8-17-24-20-18(21(28)26(17)10-9-12)13(2)19(30-20)25-22(29)23-16-6-4-5-15(11-16)14(3)27/h4-6,11-12H,7-10H2,1-3H3,(H2,23,25,29)/t12-/m1/s1

InChI Key

UPSHBVYIJAARLC-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD14795811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.801

Distribution Coefficient, logD

3.800

Water Solubility, LogSw

-4.09

Polar Surface Area

71.528

Acid Dissociation Constant (pKa)

10.09

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

C791-0570 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C791-0570 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0570?
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What is the minimum amount of C791-0570 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0570
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0570
  • 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 C791-0570 available by request