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

ID: ALA3797434

PubChem CID: 72696441

Max Phase: Preclinical

Molecular Formula: C26H30N6O3

Molecular Weight: 474.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)c1OC

Standard InChI:  InChI=1S/C26H30N6O3/c1-26(2,3)32-25(28-29-30-32)23(18-10-8-12-21(34-4)24(18)35-5)31-14-13-17-16-9-6-7-11-19(16)27-20(17)15-22(31)33/h6-12,23,27H,13-15H2,1-5H3

Standard InChI Key:  BYEIXIKFOVPWNG-UHFFFAOYSA-N

Molfile:  

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    3.8851    5.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3797434

   3-[(1-Tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)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: 474.57

Molecular Weight (Monoisotopic): 474.2379

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 98.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.00

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