C791-0574 Screening compound: N~1~-[4-({[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}amino)phenyl]acetamide

C791-0574 Screening compound: N~1~-[4-({[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}amino)phenyl]acetamide
C791-0574 Screening compound: N~1~-[4-({[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}amino)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0574
N~1~-[4-({[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}amino)phenyl]acetamide

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

C791-0574

Molecular Formula

C22H25N5O3S (C22 H25 N5 O3 S)

Compound Name

N~1~-[4-({[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}amino)phenyl]acetamide

IUPAC name

N-{4-[({412-dimethyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-5-yl}carbamoyl)amino]phenyl}acetamide

SMILES

CC(CCC1=Nc2c3c(C)c(NC(Nc(cc4)ccc4NC(C)=O)=O)s2)CCN1C3=O

InChI

InChI=1S/C22H25N5O3S/c1-12-4-9-17-25-20-18(21(29)27(17)11-10-12)13(2)19(31-20)26-22(30)24-16-7-5-15(6-8-16)23-14(3)28/h5-8,12H,4,9-11H2,1-3H3,(H,23,28)(H2,24,26,30)/t12-/m1/s1

InChI Key

WZYSCYAZEBEGQV-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD14795813

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.262

Distribution Coefficient, logD

3.261

Water Solubility, LogSw

-3.57

Polar Surface Area

80.963

Acid Dissociation Constant (pKa)

10.22

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

C791-0574 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C791-0574 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0574?
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What is the minimum amount of C791-0574 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0574
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0574
  • 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 C791-0574 available by request