9-(4-amino-2-methylphenyl)-8-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

ID: ALA4846039

Chembl Id: CHEMBL4846039

PubChem CID: 164609375

Max Phase: Preclinical

Molecular Formula: C17H14ClN5O

Molecular Weight: 339.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4ccc(N)cc4C)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C17H14ClN5O/c1-8-5-10(19)3-4-11(8)12-6-13-15(7-14(12)18)21-17(24)23-16(13)20-9(2)22-23/h3-7H,19H2,1-2H3,(H,21,24)

Standard InChI Key:  JAACRISLJQBDQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4846039

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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: 339.79

Molecular Weight (Monoisotopic): 339.0887

AlogP: 3.09

#Rotatable Bonds: 1

Polar Surface Area: 89.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: 3.78

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -1.11

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