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

ID: ALA5266079

Chembl Id: CHEMBL5266079

Max Phase: Preclinical

Molecular Formula: C29H26N8O3S

Molecular Weight: 566.65

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(C2CCN(c3ncnc4ccccc34)CC2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C29H26N8O3S/c38-26(32-21-7-6-10-23(17-21)37(39)40)18-41-29-34-33-27(36(29)22-8-2-1-3-9-22)20-13-15-35(16-14-20)28-24-11-4-5-12-25(24)30-19-31-28/h1-12,17,19-20H,13-16,18H2,(H,32,38)

Standard InChI Key:  NEJCELFZABGEIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266079

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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: 566.65

Molecular Weight (Monoisotopic): 566.1849

AlogP: 5.23

#Rotatable Bonds: 8

Polar Surface Area: 131.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.84

CX Basic pKa: 4.75

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -2.27

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