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

ID: ALA4857707

Chembl Id: CHEMBL4857707

PubChem CID: 164616368

Max Phase: Preclinical

Molecular Formula: C25H22ClN5O5S

Molecular Weight: 540.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2ccc(-c3cc4c(cc3Cl)[nH]c(=O)n3nc(C)nc43)c(C)c2)c(OC)c1

Standard InChI:  InChI=1S/C25H22ClN5O5S/c1-13-9-15(30-37(33,34)23-8-6-16(35-3)10-22(23)36-4)5-7-17(13)18-11-19-21(12-20(18)26)28-25(32)31-24(19)27-14(2)29-31/h5-12,30H,1-4H3,(H,28,32)

Standard InChI Key:  OQWYLMDOHWSQNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4857707

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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: 540.00

Molecular Weight (Monoisotopic): 539.1030

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 127.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.24

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 4.68

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.47

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