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

ID: ALA4215981

Chembl Id: CHEMBL4215981

PubChem CID: 20836691

Max Phase: Preclinical

Molecular Formula: C19H26N2O

Molecular Weight: 298.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H]2Cc3ccc(NC=O)cc3[C@]1(C)CCN2CC1CC1

Standard InChI:  InChI=1S/C19H26N2O/c1-13-18-9-15-5-6-16(20-12-22)10-17(15)19(13,2)7-8-21(18)11-14-3-4-14/h5-6,10,12-14,18H,3-4,7-9,11H2,1-2H3,(H,20,22)/t13-,18+,19+/m0/s1

Standard InChI Key:  GRERSJXDCJKLDU-MJXNMMHHSA-N

Alternative Forms

1. Parent:

   

   ALA4215981

   Formamide, N-[(2R,6R,11R)-3-(cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-yl]-

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: 298.43

Molecular Weight (Monoisotopic): 298.2045

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.46

CX LogP: 3.20

CX LogD: 0.27

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: 0.75

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