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

ID: ALA4864303

Chembl Id: CHEMBL4864303

PubChem CID: 164623693

Max Phase: Preclinical

Molecular Formula: C16H12ClN5O

Molecular Weight: 325.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4ccc(N)cc4)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C16H12ClN5O/c1-8-19-15-12-6-11(9-2-4-10(18)5-3-9)13(17)7-14(12)20-16(23)22(15)21-8/h2-7H,18H2,1H3,(H,20,23)

Standard InChI Key:  LIERDGGZZPUPGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4864303

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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: 325.76

Molecular Weight (Monoisotopic): 325.0730

AlogP: 2.78

#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: 3.57

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.07

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