N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-fluorophenyl)methanesulfonamide

ID: ALA4846481

Chembl Id: CHEMBL4846481

PubChem CID: 164609132

Max Phase: Preclinical

Molecular Formula: C17H13ClFN5O3S

Molecular Weight: 421.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4F)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C17H13ClFN5O3S/c1-8-20-16-12-6-11(13(18)7-15(12)21-17(25)24(16)22-8)10-4-3-9(5-14(10)19)23-28(2,26)27/h3-7,23H,1-2H3,(H,21,25)

Standard InChI Key:  XLECQZJAABMWBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4846481

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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: 421.84

Molecular Weight (Monoisotopic): 421.0412

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 109.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.77

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