SID17512313

ID: ALA1529334

Chembl Id: CHEMBL1529334

PubChem CID: 1597719

Max Phase: Preclinical

Molecular Formula: C27H24N4O3S

Molecular Weight: 484.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1

Standard InChI:  InChI=1S/C27H24N4O3S/c1-15-8-10-19(11-9-15)31-25(33)21(24(32)29-27(31)34)13-18-12-16(2)30(17(18)3)26-22(14-28)20-6-4-5-7-23(20)35-26/h8-13H,4-7H2,1-3H3,(H,29,32,34)/b21-13+

Standard InChI Key:  RILWCXUGLLWATH-FYJGNVAPSA-N

Alternative Forms

1. Parent:

   

   ALA1529334

   2-(2,5-dimethyl-3-{(E)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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: 484.58

Molecular Weight (Monoisotopic): 484.1569

AlogP: 4.88

#Rotatable Bonds: 3

Polar Surface Area: 95.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.54

CX Basic pKa: ┄

CX LogP: 5.93

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays