N-(2,4-difluorophenyl)-2-((4-phenyl-5-(1-(quinazolin-4-yl)piperidin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide

ID: ALA5290826

Chembl Id: CHEMBL5290826

Max Phase: Preclinical

Molecular Formula: C29H25F2N7OS

Molecular Weight: 557.63

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(C2CCN(c3ncnc4ccccc34)CC2)n1-c1ccccc1)Nc1ccc(F)cc1F

Standard InChI:  InChI=1S/C29H25F2N7OS/c30-20-10-11-25(23(31)16-20)34-26(39)17-40-29-36-35-27(38(29)21-6-2-1-3-7-21)19-12-14-37(15-13-19)28-22-8-4-5-9-24(22)32-18-33-28/h1-11,16,18-19H,12-15,17H2,(H,34,39)

Standard InChI Key:  XXOUMOAIIZGWOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290826

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 557.63

Molecular Weight (Monoisotopic): 557.1809

AlogP: 5.60

#Rotatable Bonds: 7

Polar Surface Area: 88.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.77

CX Basic pKa: 4.75

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -2.35

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature