ID: ALA5180373

Chembl Id: CHEMBL5180373

PubChem CID: 168274304

Max Phase: Preclinical

Molecular Formula: C22H30N2

Molecular Weight: 322.50

Names and Identifiers

Canonical SMILES:  CCc1ccc2c(c1)c1c(n2C)[C@@H]2C[C@H]3C[C@H](CC)[C@@H]2N(CC1)C3

Standard InChI:  InChI=1S/C22H30N2/c1-4-14-6-7-20-18(11-14)17-8-9-24-13-15-10-16(5-2)21(24)19(12-15)22(17)23(20)3/h6-7,11,15-16,19,21H,4-5,8-10,12-13H2,1-3H3/t15-,16+,19-,21+/m1/s1

Standard InChI Key:  TULSMSLMIAUKMH-ZEVBXJOLSA-N

Alternative Forms

1. Parent:

   

   ALA5180373

   ---

Molecule Features

Natural Product: No

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: 322.50

Molecular Weight (Monoisotopic): 322.2409

AlogP: 4.50

#Rotatable Bonds: 2

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 4.87

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 0.62

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