2-[4-(indan-5-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide

ID: ALA4758219

Chembl Id: CHEMBL4758219

PubChem CID: 162656286

Max Phase: Preclinical

Molecular Formula: C20H19N5O4

Molecular Weight: 393.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C20H19N5O4/c26-20(21-16-5-2-6-18(10-16)25(27)28)12-24-11-17(22-23-24)13-29-19-8-7-14-3-1-4-15(14)9-19/h2,5-11H,1,3-4,12-13H2,(H,21,26)

Standard InChI Key:  IRLFJSLJGSJOOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4758219

   ---

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: 393.40

Molecular Weight (Monoisotopic): 393.1437

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 112.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.49

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -2.18

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