Ibogamine

ID: ALA5184088

Chembl Id: CHEMBL5184088

Cas Number: 481-87-8

PubChem CID: 100217

Max Phase: Preclinical

Molecular Formula: C19H24N2

Molecular Weight: 280.42

Names and Identifiers

Canonical SMILES:  CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@H]13

Standard InChI:  InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1

Standard InChI Key:  LRLCVRYKAFDXKU-YGOSVGOTSA-N

Alternative Forms

1. Parent:

   

   ALA5184088

   Ibogamine

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: 280.42

Molecular Weight (Monoisotopic): 280.1939

AlogP: 3.93

#Rotatable Bonds: 1

Polar Surface Area: 19.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.07

CX LogP: 3.69

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: 1.13

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