N-(4-(8-Chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)-N-methylaminosulfonamide

ID: ALA4862554

Chembl Id: CHEMBL4862554

PubChem CID: 164620812

Max Phase: Preclinical

Molecular Formula: C18H17ClN6O3S

Molecular Weight: 432.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNS(=O)(=O)Nc1ccc(-c2cc3c(cc2Cl)[nH]c(=O)n2nc(C)nc32)c(C)c1

Standard InChI:  InChI=1S/C18H17ClN6O3S/c1-9-6-11(24-29(27,28)20-3)4-5-12(9)13-7-14-16(8-15(13)19)22-18(26)25-17(14)21-10(2)23-25/h4-8,20,24H,1-3H3,(H,22,26)

Standard InChI Key:  DNEOVZQFJHXASB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4862554

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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: 432.89

Molecular Weight (Monoisotopic): 432.0771

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 121.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.68

CX Basic pKa: 0.24

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.52

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