ID: ALA4798369

Max Phase: Preclinical

Molecular Formula: C20H24N2O

Molecular Weight: 308.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(CC2Cc3cc(-c4ccccc4)ccc3O2)CC1

Standard InChI:  InChI=1S/C20H24N2O/c1-21-9-11-22(12-10-21)15-19-14-18-13-17(7-8-20(18)23-19)16-5-3-2-4-6-16/h2-8,13,19H,9-12,14-15H2,1H3

Standard InChI Key:  RCIFCIGSTSPLMT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 308.43

Molecular Weight (Monoisotopic): 308.1889

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.86

CX LogP: 3.43

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -0.56

References

1. Corrêa MF,Balico-Silva AL,Kiss DJ,Fernandes GAB,Maraschin JC,Parreiras-E-Silva LT,Varela MT,Simões SC,Bouvier M,Keserű GM,Costa-Neto CM,Fernandes JPS.  (2021)  Novel potent (dihydro)benzofuranyl piperazines as human histamine receptor ligands - Functional characterization and modeling studies on H and H receptors.,  30  [PMID:33333448] [10.1016/j.bmc.2020.115924]

Source

Source(1):

• Scientific Literature