3-((4-chlorophenyl)(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-2,3,5,6-tetrahydroazepino[4,5-b]indol-4(1H)-one

ID: ALA3799028

PubChem CID: 72696314

Max Phase: Preclinical

Molecular Formula: C28H25ClN6O

Molecular Weight: 497.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O

Standard InChI:  InChI=1S/C28H25ClN6O/c1-17-6-5-7-18(2)26(17)35-28(31-32-33-35)27(19-10-12-20(29)13-11-19)34-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(34)36/h3-13,27,30H,14-16H2,1-2H3

Standard InChI Key:  UQDQCTIWJVHADE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3799028

   3-[(4-Chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-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: 497.00

Molecular Weight (Monoisotopic): 496.1778

AlogP: 5.13

#Rotatable Bonds: 4

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.19

References

1. Rentería-Gómez A, Islas-Jácome A, Díaz-Cervantes E, Villaseñor-Granados T, Robles J, Gámez-Montaño R..  (2016)  Synthesis of azepino[4,5-b]indol-4-ones via MCR/free radical cyclization and in vitro-in silico studies as 5-Ht₆R ligands.,  26  (9): [PMID:26996373] [10.1016/j.bmcl.2016.03.036]

Source

Source(1):

• Scientific Literature