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

ID: ALA4745661

Chembl Id: CHEMBL4745661

PubChem CID: 162648543

Max Phase: Preclinical

Molecular Formula: C20H20N4O2

Molecular Weight: 348.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccccc1

Standard InChI:  InChI=1S/C20H20N4O2/c25-20(21-17-7-2-1-3-8-17)13-24-12-18(22-23-24)14-26-19-10-9-15-5-4-6-16(15)11-19/h1-3,7-12H,4-6,13-14H2,(H,21,25)

Standard InChI Key:  IORIYDNNLMPPJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745661

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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: 348.41

Molecular Weight (Monoisotopic): 348.1586

AlogP: 2.98

#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: 13.27

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.94

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