1-Benzyl-3-isopropoxy-5-methoxy-1H-indole-2-carboxylic acid (1H-tetrazol-5-yl)-amide

ID: ALA286066

Chembl Id: CHEMBL286066

PubChem CID: 44277178

Max Phase: Preclinical

Molecular Formula: C21H22N6O3

Molecular Weight: 406.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(OC(C)C)c(C(=O)Nc1nn[nH]n1)n2Cc1ccccc1

Standard InChI:  InChI=1S/C21H22N6O3/c1-13(2)30-19-16-11-15(29-3)9-10-17(16)27(12-14-7-5-4-6-8-14)18(19)20(28)22-21-23-25-26-24-21/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25,26,28)

Standard InChI Key:  IHXXURXOBPANFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA286066

   1-benzyl-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)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: 406.45

Molecular Weight (Monoisotopic): 406.1753

AlogP: 3.25

#Rotatable Bonds: 7

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: 3.83

CX LogD: 2.31

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.34

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