ID: ALA3938038

Max Phase: Preclinical

Molecular Formula: C22H28N2O3

Molecular Weight: 368.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1

Standard InChI:  InChI=1S/C22H28N2O3/c1-17(2)27-20-6-4-3-5-19(20)24-13-11-23(12-14-24)10-9-18-7-8-21-22(15-18)26-16-25-21/h3-8,15,17H,9-14,16H2,1-2H3

Standard InChI Key:  QKEDXCZOTAWVEF-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: 368.48

Molecular Weight (Monoisotopic): 368.2100

AlogP: 3.57

#Rotatable Bonds: 6

Polar Surface Area: 34.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.64

CX LogP: 4.18

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -0.93

References

1. Silva RO, de Oliveira AS, Nunes Lemes LF, de Camargo Nascente L, Coelho do Nascimento Nogueira P, Silveira ER, Brand GD, Vistoli G, Cilia A, Poggesi E, Buccioni M, Marucci G, Bolognesi ML, Romeiro LAS..  (2016)  Synthesis and structure-activity relationships of novel arylpiperazines as potent antagonists of α1-adrenoceptor.,  122  [PMID:27448917] [10.1016/j.ejmech.2016.06.052]

Source

Source(1):

• Scientific Literature