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

ID: ALA4761533

Chembl Id: CHEMBL4761533

PubChem CID: 162659055

Max Phase: Preclinical

Molecular Formula: C22H24N4O2

Molecular Weight: 376.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2cc(COc3ccc4c(c3)CCC4)nn2)c(C)c1

Standard InChI:  InChI=1S/C22H24N4O2/c1-15-6-9-21(16(2)10-15)23-22(27)13-26-12-19(24-25-26)14-28-20-8-7-17-4-3-5-18(17)11-20/h6-12H,3-5,13-14H2,1-2H3,(H,23,27)

Standard InChI Key:  JNNLIXDGMWMZFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761533

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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: 376.46

Molecular Weight (Monoisotopic): 376.1899

AlogP: 3.60

#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: 13.69

CX Basic pKa:

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -2.09

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