Noribogaine

ID: ALA5202868

Chembl Id: CHEMBL5202868

PubChem CID: 168293735

Max Phase: Preclinical

Molecular Formula: C19H24N2O

Molecular Weight: 296.41

Names and Identifiers

Canonical SMILES:  CC[C@H]1C[C@@H]2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)[C@H]31

Standard InChI:  InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16?,19+/m1/s1

Standard InChI Key:  RAUCDOKTMDOIPF-MXCFBCNJSA-N

Alternative Forms

1. Parent:

   

   ALA5202868

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.41

Molecular Weight (Monoisotopic): 296.1889

AlogP: 3.63

#Rotatable Bonds: 1

Polar Surface Area: 39.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.66

CX Basic pKa: 8.87

CX LogP: 3.00

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: 1.41

References

1. Kargbo RB..  (2022)  Ibogaine and Their Analogs as Therapeutics for Neurological and Psychiatric Disorders.,  13  (6.0): [PMID:35707155] [10.1021/acsmedchemlett.2c00214]

Source

Source(1):

• Scientific Literature