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

ID: ALA4851756

Chembl Id: CHEMBL4851756

PubChem CID: 164613377

Max Phase: Preclinical

Molecular Formula: C18H12ClN5O

Molecular Weight: 349.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4cccc5[nH]ccc45)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C18H12ClN5O/c1-9-21-17-13-7-12(10-3-2-4-15-11(10)5-6-20-15)14(19)8-16(13)22-18(25)24(17)23-9/h2-8,20H,1H3,(H,22,25)

Standard InChI Key:  ARPHPJVBZDTLAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4851756

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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: 349.78

Molecular Weight (Monoisotopic): 349.0730

AlogP: 3.68

#Rotatable Bonds: 1

Polar Surface Area: 78.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.75

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -1.00

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