6-chloro-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole hydrochloride)

ID: ALA5207529

Chembl Id: CHEMBL5207529

PubChem CID: 168294634

Max Phase: Preclinical

Molecular Formula: C20H22Cl2N2O3

Molecular Weight: 372.85

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl

Standard InChI:  InChI=1S/C20H21ClN2O3.ClH/c1-24-16-10-18(26-3)17(25-2)9-14(16)19-20-12(6-7-22-19)13-8-11(21)4-5-15(13)23-20;/h4-5,8-10,19,22-23H,6-7H2,1-3H3;1H

Standard InChI Key:  FHMZWORIRREHNY-UHFFFAOYSA-N

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: 372.85

Molecular Weight (Monoisotopic): 372.1241

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 55.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.63

CX LogP: 3.51

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: 0.12

References

1. Orr MJ, Cao AB, Wang CT, Gaisin A, Csakai A, Friswold AP, Meltzer HY, McCorvy JD, Scheidt KA..  (2022)  Discovery of Highly Potent Serotonin 5-HT₂ Receptor Agonists Inspired by Heteroyohimbine Natural Products.,  13  (4.0): [PMID:35450369] [10.1021/acsmedchemlett.1c00694]

Source

Source(1):

• Scientific Literature