(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-yl)-pyridin-3-yl-amine

ID: ALA4207167

Chembl Id: CHEMBL4207167

PubChem CID: 75006294

Max Phase: Preclinical

Molecular Formula: C23H29N3

Molecular Weight: 347.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1C2Cc3ccc(Nc4cccnc4)cc3C1(C)CCN2CC1CC1

Standard InChI:  InChI=1S/C23H29N3/c1-16-22-12-18-7-8-19(25-20-4-3-10-24-14-20)13-21(18)23(16,2)9-11-26(22)15-17-5-6-17/h3-4,7-8,10,13-14,16-17,22,25H,5-6,9,11-12,15H2,1-2H3

Standard InChI Key:  OHSQUTOUXRPUSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4207167

   10-(cyclopropylmethyl)-1,13-dimethyl-N-pyridin-3-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine

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: 347.51

Molecular Weight (Monoisotopic): 347.2361

AlogP: 4.76

#Rotatable Bonds: 4

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.63

CX LogP: 4.23

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: 0.12

References

1. Turnaturi R, Marrazzo A, Parenti C, Pasquinucci L..  (2018)  Benzomorphan scaffold for opioid analgesics and pharmacological tools development: A comprehensive review.,  148  [PMID:29477074] [10.1016/j.ejmech.2018.02.046]

Source

Source(1):

• Scientific Literature