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

ID: ALA4787438

Chembl Id: CHEMBL4787438

PubChem CID: 162667530

Max Phase: Preclinical

Molecular Formula: C21H21N5O4

Molecular Weight: 407.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cc(COc2ccc3c(c2)CCC3)nn1

Standard InChI:  InChI=1S/C21H21N5O4/c1-14-5-7-18(26(28)29)10-20(14)22-21(27)12-25-11-17(23-24-25)13-30-19-8-6-15-3-2-4-16(15)9-19/h5-11H,2-4,12-13H2,1H3,(H,22,27)

Standard InChI Key:  QKQPOQLMLHRKNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787438

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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: 407.43

Molecular Weight (Monoisotopic): 407.1594

AlogP: 3.20

#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: 12.54

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -2.21

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