N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-2-methoxyphenyl)methanesulfonamide

ID: ALA4868118

Chembl Id: CHEMBL4868118

PubChem CID: 164621001

Max Phase: Preclinical

Molecular Formula: C18H16ClN5O4S

Molecular Weight: 433.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cc3c(cc2Cl)[nH]c(=O)n2nc(C)nc32)ccc1NS(C)(=O)=O

Standard InChI:  InChI=1S/C18H16ClN5O4S/c1-9-20-17-12-7-11(13(19)8-15(12)21-18(25)24(17)22-9)10-4-5-14(16(6-10)28-2)23-29(3,26)27/h4-8,23H,1-3H3,(H,21,25)

Standard InChI Key:  MQLHNWOAGRKZEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4868118

   ---

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: 433.88

Molecular Weight (Monoisotopic): 433.0612

AlogP: 2.58

#Rotatable Bonds: 4

Polar Surface Area: 118.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.69

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.40

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