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

ID: ALA4204304

Chembl Id: CHEMBL4204304

PubChem CID: 6420605

Max Phase: Preclinical

Molecular Formula: C19H26N2O

Molecular Weight: 298.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1C2Cc3ccc(NC=O)cc3C1(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)

Standard InChI Key:  GRERSJXDCJKLDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204304

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

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