ID: ALA5086982

Max Phase: Preclinical

Molecular Formula: C20H22N2O3

Molecular Weight: 338.41

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)C1=COC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C20H22N2O3/c1-24-20(23)16-11-25-10-12-9-22-7-6-14-13-4-2-3-5-17(13)21-19(14)18(22)8-15(12)16/h2-5,11-12,15,18,21H,6-10H2,1H3/t12-,15+,18+/m1/s1

Standard InChI Key:  SFLBNAROMBKKJF-MRAWALMUSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 338.41

Molecular Weight (Monoisotopic): 338.1630

AlogP: 2.79

#Rotatable Bonds: 1

Polar Surface Area: 54.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.13

CX LogP: 2.14

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: 0.98

References

1. León F, Obeng S, Mottinelli M, Chen Y, King TI, Berthold EC, Kamble SH, Restrepo LF, Patel A, Gamez-Jimenez LR, Lopera-Londoño C, Hiranita T, Sharma A, Hampson AJ, Canal CE, McMahon LR, McCurdy CR..  (2021)  Activity of Mitragyna speciosa ("Kratom") Alkaloids at Serotonin Receptors.,  64  (18.0): [PMID:34467758] [10.1021/acs.jmedchem.1c00726]

Source

Source(1):

• Scientific Literature