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

ID: ALA3278489

Chembl Id: CHEMBL3278489

PubChem CID: 12395637

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N4O2

Molecular Weight: 403.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1C(=O)c2c(cc(OCc3nnn[nH]3)c(Cl)c2Cl)C1c1ccccc1

Standard InChI:  InChI=1S/C19H16Cl2N4O2/c1-2-11-15(10-6-4-3-5-7-10)12-8-13(27-9-14-22-24-25-23-14)17(20)18(21)16(12)19(11)26/h3-8,11,15H,2,9H2,1H3,(H,22,23,24,25)

Standard InChI Key:  LBSXDTWIFKMNQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3278489

   6,7-dichloro-2-ethyl-3-phenyl-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: 403.27

Molecular Weight (Monoisotopic): 402.0650

AlogP: 4.44

#Rotatable Bonds: 5

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: 4.35

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.35

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