SID22405972

ID: ALA1309220

Chembl Id: CHEMBL1309220

PubChem CID: 3879650

Max Phase: Preclinical

Molecular Formula: C27H25N5O3S

Molecular Weight: 499.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2c(SCC(=O)N3Cc4ccccc4CC3C(=O)O)nnc2-c2cccnc2)c(C)c1

Standard InChI:  InChI=1S/C27H25N5O3S/c1-17-9-10-22(18(2)12-17)32-25(20-8-5-11-28-14-20)29-30-27(32)36-16-24(33)31-15-21-7-4-3-6-19(21)13-23(31)26(34)35/h3-12,14,23H,13,15-16H2,1-2H3,(H,34,35)

Standard InChI Key:  OWGTZJTYOAMJGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1309220

   2-[2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic 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: 499.60

Molecular Weight (Monoisotopic): 499.1678

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 101.21

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.39

CX Basic pKa: 4.08

CX LogP: 3.42

CX LogD: 0.84

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays