N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)-1H-imidazole-2-sulfonamide

ID: ALA4863322

Chembl Id: CHEMBL4863322

PubChem CID: 156613413

Max Phase: Preclinical

Molecular Formula: C20H16ClN7O3S

Molecular Weight: 469.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4ccc(NS(=O)(=O)c5ncc[nH]5)cc4C)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C20H16ClN7O3S/c1-10-7-12(27-32(30,31)19-22-5-6-23-19)3-4-13(10)14-8-15-17(9-16(14)21)25-20(29)28-18(15)24-11(2)26-28/h3-9,27H,1-2H3,(H,22,23)(H,25,29)

Standard InChI Key:  MJDFVGVHKKUOFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4863322

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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: 469.91

Molecular Weight (Monoisotopic): 469.0724

AlogP: 3.03

#Rotatable Bonds: 4

Polar Surface Area: 137.90

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.69

CX Basic pKa: 2.00

CX LogP: 3.94

CX LogD: 2.95

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.51

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