ID: ALA2153423

Max Phase: Preclinical

Molecular Formula: C20H25ClN2O3

Molecular Weight: 340.42

Molecule Type: Small molecule

Representations

Synonyms (1): LASSBio-772
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.Cl

Standard InChI:  InChI=1S/C20H24N2O3.ClH/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)9-8-16-6-7-19-20(14-16)25-15-24-19;/h2-7,14H,8-13,15H2,1H3;1H

Standard InChI Key:  CZXPYCADSFGDOE-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: 340.42

Molecular Weight (Monoisotopic): 340.1787

AlogP: 2.79

#Rotatable Bonds: 5

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: 3.41

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.91

References

1. Romeiro LA, da Silva Ferreira M, da Silva LL, Castro HC, Miranda AL, Silva CL, Noël F, Nascimento JB, Araújo CV, Tibiriçá E, Barreiro EJ, Fraga CA..  (2011)  Discovery of LASSBio-772, a 1,3-benzodioxole N-phenylpiperazine derivative with potent alpha 1A/D-adrenergic receptor blocking properties.,  46  (7): [PMID:21549456] [10.1016/j.ejmech.2011.04.032]

Source

Source(1):

• Scientific Literature