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

ID: ALA5279115

Chembl Id: CHEMBL5279115

Max Phase: Preclinical

Molecular Formula: C29H26FN7OS

Molecular Weight: 539.64

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(C2CCN(c3ncnc4ccccc34)CC2)n1-c1ccccc1)Nc1cccc(F)c1

Standard InChI:  InChI=1S/C29H26FN7OS/c30-21-7-6-8-22(17-21)33-26(38)18-39-29-35-34-27(37(29)23-9-2-1-3-10-23)20-13-15-36(16-14-20)28-24-11-4-5-12-25(24)31-19-32-28/h1-12,17,19-20H,13-16,18H2,(H,33,38)

Standard InChI Key:  LCSPTYFXFIEHMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279115

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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: 539.64

Molecular Weight (Monoisotopic): 539.1904

AlogP: 5.46

#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: 13.17

CX Basic pKa: 4.75

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -2.33

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