3-Ethoxy-5-methoxy-1-phenyl-1H-indole-2-carboxylic acid (1H-tetrazol-5-yl)-amide

ID: ALA29012

Chembl Id: CHEMBL29012

PubChem CID: 13885812

Max Phase: Preclinical

Molecular Formula: C19H18N6O3

Molecular Weight: 378.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(C(=O)Nc2nn[nH]n2)n(-c2ccccc2)c2ccc(OC)cc12

Standard InChI:  InChI=1S/C19H18N6O3/c1-3-28-17-14-11-13(27-2)9-10-15(14)25(12-7-5-4-6-8-12)16(17)18(26)20-19-21-23-24-22-19/h4-11H,3H2,1-2H3,(H2,20,21,22,23,24,26)

Standard InChI Key:  AHVDOZRFBYRTKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA29012

   3-ethoxy-5-methoxy-1-phenyl-N-1H-tetrazol-5-yl-1H-indole-2-carboxamide

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: 378.39

Molecular Weight (Monoisotopic): 378.1440

AlogP: 2.80

#Rotatable Bonds: 6

Polar Surface Area: 106.95

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.16

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.36

References

1. Unangst PC, Connor DT, Stabler SR, Weikert RJ, Carethers ME, Kennedy JA, Thueson DO, Chestnut JC, Adolphson RL, Conroy MC..  (1989)  Novel indolecarboxamidotetrazoles as potential antiallergy agents.,  32  (6): [PMID:2470904] [10.1021/jm00126a036]

Source

Source(1):

• Scientific Literature