SID3715297

ID: ALA1376266

Chembl Id: CHEMBL1376266

PubChem CID: 2421595

Max Phase: Preclinical

Molecular Formula: C24H23N3O4

Molecular Weight: 417.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3cnc4ccccc43)c2C)cc1

Standard InChI:  InChI=1S/C24H23N3O4/c1-16-12-20(17(2)27(16)18-8-10-19(30-3)11-9-18)23(28)14-31-24(29)13-26-15-25-21-6-4-5-7-22(21)26/h4-12,15H,13-14H2,1-3H3

Standard InChI Key:  DMMIKXQNMAPFBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1376266

   2-(1-Benzimidazolyl)acetic acid [2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester

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: 417.47

Molecular Weight (Monoisotopic): 417.1689

AlogP: 3.88

#Rotatable Bonds: 7

Polar Surface Area: 75.35

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 5.54

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays