2-(2-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(6H)-ylidene)methyl)-1H-indol-1-yl)-N-phenylacetamide

ID: ALA591735

Chembl Id: CHEMBL591735

PubChem CID: 46229007

Max Phase: Preclinical

Molecular Formula: C27H20N4O3S

Molecular Weight: 480.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc2ccccc21)Nc1ccccc1

Standard InChI:  InChI=1S/C27H20N4O3S/c32-24(28-19-10-3-1-4-11-19)17-30-21(15-18-9-7-8-14-23(18)30)16-22-25(33)29-27(35)31(26(22)34)20-12-5-2-6-13-20/h1-16H,17H2,(H,28,32)(H,29,33,35)/b22-16-

Standard InChI Key:  ZQJYEGZBFIIBQT-JWGURIENSA-N

Alternative Forms

1. Parent:

   

   ALA591735

   2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.55

Molecular Weight (Monoisotopic): 480.1256

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 83.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.60

References

1. Fan C, Clay MD, Deyholos MK, Vederas JC..  (2010)  Exploration of inhibitors for diaminopimelate aminotransferase.,  18  (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]

Source

Source(1):

• Scientific Literature