N-(4-chlorophenyl)-2-[4-(indan-5-yloxymethyl)triazol-1-yl]acetamide

ID: ALA4749751

Chembl Id: CHEMBL4749751

PubChem CID: 162652237

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O2

Molecular Weight: 382.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H19ClN4O2/c21-16-5-7-17(8-6-16)22-20(26)12-25-11-18(23-24-25)13-27-19-9-4-14-2-1-3-15(14)10-19/h4-11H,1-3,12-13H2,(H,22,26)

Standard InChI Key:  QNJKLNPNIJXVOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4749751

   ---

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: 382.85

Molecular Weight (Monoisotopic): 382.1197

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa:

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -2.07

References

1. Phatak PS,Bakale RD,Kulkarni RS,Dhumal ST,Dixit PP,Krishna VS,Sriram D,Khedkar VM,Haval KP.  (2020)  Design and synthesis of new indanol-1,2,3-triazole derivatives as potent antitubercular and antimicrobial agents.,  30  (22): [PMID:32987135] [10.1016/j.bmcl.2020.127579]

Source

Source(1):

• Scientific Literature