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

ID: ALA417298

Chembl Id: CHEMBL417298

Cas Number: 104961-19-5

PubChem CID: 159563

Max Phase: Preclinical

Molecular Formula: C20H20N6O3

Molecular Weight: 392.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(OC(C)C)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1

Standard InChI:  InChI=1S/C20H20N6O3/c1-12(2)29-18-15-11-14(28-3)9-10-16(15)26(13-7-5-4-6-8-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27)

Standard InChI Key:  JPTSIWRGXIZEOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA417298

   5-Methoxy-3-(1-methylethoxy)-1-phenyl-N-2H-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: 392.42

Molecular Weight (Monoisotopic): 392.1597

AlogP: 3.19

#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: 3.76

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.33

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]

2. Mullican MD, Sorenson RJ, Connor DT, Thueson DO, Kennedy JA, Conroy MC..  (1991)  Novel thiophene-, pyrrole-, furan-, and benzenecarboxamidotetrazoles as potential antiallergy agents.,  34  (7): [PMID:1712394] [10.1021/jm00111a039]

3. Connor DT, Cetenko WA, Mullican MD, Sorenson RJ, Unangst PC, Weikert RJ, Adolphson RL, Kennedy JA, Thueson DO, Wright CD..  (1992)  Novel benzothiophene-, benzofuran-, and naphthalenecarboxamidotetrazoles as potential antiallergy agents.,  35  (5): [PMID:1372359] [10.1021/jm00083a023]

Source

Source(1):

• Scientific Literature