5-((1H-tetrazol-5-yl)methoxy)-6,7-dichloro-2-cyclopentyl-3-methyl-2,3-dihydro-1H-inden-1-one

ID: ALA3278497

Chembl Id: CHEMBL3278497

PubChem CID: 90680286

Max Phase: Preclinical

Molecular Formula: C17H18Cl2N4O2

Molecular Weight: 381.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1c2cc(OCc3nnn[nH]3)c(Cl)c(Cl)c2C(=O)C1C1CCCC1

Standard InChI:  InChI=1S/C17H18Cl2N4O2/c1-8-10-6-11(25-7-12-20-22-23-21-12)15(18)16(19)14(10)17(24)13(8)9-4-2-3-5-9/h6,8-9,13H,2-5,7H2,1H3,(H,20,21,22,23)

Standard InChI Key:  WNANQMQYBCXCMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3278497

   6,7-dichloro-2-cyclopentyl-3-methyl-5-(2H-tetrazol-5-ylmethoxy)-2,3-dihydroinden-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 381.26

Molecular Weight (Monoisotopic): 380.0807

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 80.76

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.84

CX Basic pKa:

CX LogP: 3.93

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -0.30

References

1. Woltersdorf OW, deSolms SJ, Schultz EM, Cragoe EJ..  (1977)  (Acylaryloxy)acetic acid diuretics. 1. (2-Alkyl- and 2,2-dialkyl-1-oxo-5-indanyloxy)acetic acids.,  20  (11): [PMID:915900] [10.1021/jm00221a010]

Source

Source(1):

• Scientific Literature