3,7-dimethyl-10,11-dihydro-5H-dibenzo[b,f]azepine

ID: ALA4458959

PubChem CID: 3778281

Max Phase: Preclinical

Molecular Formula: C16H17N

Molecular Weight: 223.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)Nc1cc(C)ccc1CC2

Standard InChI:  InChI=1S/C16H17N/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)17-15(13)9-11/h3-6,9-10,17H,7-8H2,1-2H3

Standard InChI Key:  IDDRJHYQTJUSAD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.1326  -20.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082  -22.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263  -22.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643  -21.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436  -21.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225  -22.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228  -21.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389  -20.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603  -20.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041  -21.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959  -21.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031  -20.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183  -20.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297  -21.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239  -22.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369  -20.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243  -20.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0
  1  4  1  0
 10  2  1  0
  5  3  1  0
  2  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 13 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4458959

   2,9-dimethyl-6,11-dihydro-5H-benzo[b][1]benzazepine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 223.32

Molecular Weight (Monoisotopic): 223.1361

AlogP: 4.15

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.63

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -0.24

References

1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J..  (2016)  T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.,  7  (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241]

Source

Source(1):

• Scientific Literature