ID: ALA472788

Max Phase: Preclinical

Molecular Formula: C18H15N3

Molecular Weight: 273.34

Molecule Type: Small molecule

Representations

Synonyms (1): Rutaecarpene
Synonyms from Alternative Forms(1):

Canonical SMILES:  c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1=N2

Standard InChI:  InChI=1S/C18H15N3/c1-3-7-15-12(5-1)11-21-10-9-14-13-6-2-4-8-16(13)19-17(14)18(21)20-15/h1-8,19H,9-11H2

Standard InChI Key:  TZGQRNCWGBGNCJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 273.34

Molecular Weight (Monoisotopic): 273.1266

AlogP: 3.62

#Rotatable Bonds: 0

Polar Surface Area: 31.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 3.29

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 0.04

References

1. Chen Z, Hu G, Li D, Chen J, Li Y, Zhou H, Xie Y..  (2009)  Synthesis and vasodilator effects of rutaecarpine analogues which might be involved transient receptor potential vanilloid subfamily, member 1 (TRPV1).,  17  (6): [PMID:19254847] [10.1016/j.bmc.2009.02.015]

2. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature