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

ID: ALA3797430

PubChem CID: 72696445

Max Phase: Preclinical

Molecular Formula: C28H32N6O

Molecular Weight: 468.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1-n1nnnc1C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O

Standard InChI:  InChI=1S/C28H32N6O/c1-18-9-8-10-19(2)26(18)34-28(30-31-32-34)27(20-11-4-3-5-12-20)33-16-15-22-21-13-6-7-14-23(21)29-24(22)17-25(33)35/h6-10,13-14,20,27,29H,3-5,11-12,15-17H2,1-2H3

Standard InChI Key:  NQTKWEVZPLFYTG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.1855    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7075    3.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3900    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    5.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610    4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 16 22  1  0
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 32 33  2  0
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 33 34  1  0
 29 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3797430

   3-[Cyclohexyl-[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: 468.61

Molecular Weight (Monoisotopic): 468.2638

AlogP: 5.01

#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: 5.50

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.90

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