2-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-5-methoxyphenol

ID: ALA5170784

Chembl Id: CHEMBL5170784

PubChem CID: 168268877

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O2

Molecular Weight: 328.80

Names and Identifiers

Canonical SMILES:  COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1

Standard InChI:  InChI=1S/C18H17ClN2O2/c1-23-11-3-4-13(16(22)9-11)17-18-12(6-7-20-17)14-8-10(19)2-5-15(14)21-18/h2-5,8-9,17,20-22H,6-7H2,1H3

Standard InChI Key:  POCNIPUWZPJPSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170784

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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: 328.80

Molecular Weight (Monoisotopic): 328.0979

AlogP: 3.77

#Rotatable Bonds: 2

Polar Surface Area: 57.28

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.11

CX Basic pKa: 9.28

CX LogP: 2.74

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: 0.29

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