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

ID: ALA5266000

Chembl Id: CHEMBL5266000

Max Phase: Preclinical

Molecular Formula: C30H29N7O2S

Molecular Weight: 551.68

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)CSc2nnc(C3CCN(c4ncnc5ccccc45)CC3)n2-c2ccccc2)c1

Standard InChI:  InChI=1S/C30H29N7O2S/c1-39-24-11-7-8-22(18-24)33-27(38)19-40-30-35-34-28(37(30)23-9-3-2-4-10-23)21-14-16-36(17-15-21)29-25-12-5-6-13-26(25)31-20-32-29/h2-13,18,20-21H,14-17,19H2,1H3,(H,33,38)

Standard InChI Key:  CFQCHKMGGFQNEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266000

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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: 551.68

Molecular Weight (Monoisotopic): 551.2103

AlogP: 5.33

#Rotatable Bonds: 8

Polar Surface Area: 98.06

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.29

CX Basic pKa: 4.75

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -2.12

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