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

ID: ALA4876721

Chembl Id: CHEMBL4876721

PubChem CID: 164628526

Max Phase: Preclinical

Molecular Formula: C18H13ClN6O

Molecular Weight: 364.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C18H13ClN6O/c1-8-3-4-14-12(7-20-23-14)16(8)10-5-11-15(6-13(10)19)22-18(26)25-17(11)21-9(2)24-25/h3-7H,1-2H3,(H,20,23)(H,22,26)

Standard InChI Key:  UPYQOIAIZBWXMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4876721

   ---

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: 364.80

Molecular Weight (Monoisotopic): 364.0839

AlogP: 3.38

#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: 12.28

CX Basic pKa: 1.76

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.31

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