4-(indan-5-yloxymethyl)-1-(2-methyl-5-nitro-phenyl)triazole

ID: ALA4782754

Chembl Id: CHEMBL4782754

PubChem CID: 162664372

Max Phase: Preclinical

Molecular Formula: C19H18N4O3

Molecular Weight: 350.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc([N+](=O)[O-])cc1-n1cc(COc2ccc3c(c2)CCC3)nn1

Standard InChI:  InChI=1S/C19H18N4O3/c1-13-5-7-17(23(24)25)10-19(13)22-11-16(20-21-22)12-26-18-8-6-14-3-2-4-15(14)9-18/h5-11H,2-4,12H2,1H3

Standard InChI Key:  FYVLLBCXSNTWSJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782754

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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: 350.38

Molecular Weight (Monoisotopic): 350.1379

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 83.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.84

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