(R)-3-phenyl-2-(4-(4-sulfamoylphenyl)-1H-1,2,3-triazol-1-yl)-N-(2-(thiophen-3-yl)ethyl)propanamide

ID: ALA4552380

Chembl Id: CHEMBL4552380

PubChem CID: 155554455

Max Phase: Preclinical

Molecular Formula: C23H23N5O3S2

Molecular Weight: 481.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-c2cn([C@H](Cc3ccccc3)C(=O)NCCc3ccsc3)nn2)cc1

Standard InChI:  InChI=1S/C23H23N5O3S2/c24-33(30,31)20-8-6-19(7-9-20)21-15-28(27-26-21)22(14-17-4-2-1-3-5-17)23(29)25-12-10-18-11-13-32-16-18/h1-9,11,13,15-16,22H,10,12,14H2,(H,25,29)(H2,24,30,31)/t22-/m1/s1

Standard InChI Key:  CEIQMBXHBBOYON-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4552380

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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: 481.60

Molecular Weight (Monoisotopic): 481.1242

AlogP: 2.80

#Rotatable Bonds: 9

Polar Surface Area: 119.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.80

References

1. Prasher P, Sharma M..  (2019)  Tailored therapeutics based on 1,2,3-1H-triazoles: a mini review.,  10  (8): [PMID:31534652] [10.1039/C9MD00218A]

Source

Source(1):

• Scientific Literature