SID22400449

ID: ALA1361920

Chembl Id: CHEMBL1361920

PubChem CID: 1728957

Max Phase: Preclinical

Molecular Formula: C25H20ClN3O5

Molecular Weight: 477.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1

Standard InChI:  InChI=1S/C25H20ClN3O5/c1-14-10-17(15(2)29(14)18-8-9-21(26)19(12-18)24(32)33)11-20-22(30)27-25(34)28(23(20)31)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,32,33)(H,27,30,34)/b20-11+

Standard InChI Key:  SFRAROVBRVKZJH-RGVLZGJSSA-N

Alternative Forms

1. Parent:

   

   ALA1361920

   5-{3-[(1-benzyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-chlorobenzoic acid

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: 477.90

Molecular Weight (Monoisotopic): 477.1091

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 108.71

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.95

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays