8-chloro-2-methyl-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

ID: ALA4872496

Chembl Id: CHEMBL4872496

PubChem CID: 164623007

Max Phase: Preclinical

Molecular Formula: C17H11ClN6O

Molecular Weight: 350.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4ccnc5[nH]ccc45)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C17H11ClN6O/c1-8-21-16-12-6-11(9-2-4-19-15-10(9)3-5-20-15)13(18)7-14(12)22-17(25)24(16)23-8/h2-7H,1H3,(H,19,20)(H,22,25)

Standard InChI Key:  ONLWSDCGZVNHLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4872496

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.77

Molecular Weight (Monoisotopic): 350.0683

AlogP: 3.08

#Rotatable Bonds: 1

Polar Surface Area: 91.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.73

CX Basic pKa: 3.26

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.13

References

1. Rietz TA, Teuscher KB, Mills JJ, Gogliotti RD, Lepovitz LT, Scaggs WR, Yoshida K, Luong K, Lee T, Fesik SW..  (2021)  Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).,  64  (19.0): [PMID:34597046] [10.1021/acs.jmedchem.1c01336]

Source

Source(1):

• Scientific Literature