ID: ALA506149

Max Phase: Preclinical

Molecular Formula: C13H10ClNO2

Molecular Weight: 247.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(Cl)ccc1O)c1ccccc1

Standard InChI:  InChI=1S/C13H10ClNO2/c14-10-6-7-12(16)11(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)

Standard InChI Key:  XRVBCGDRMFFQRJ-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: 247.68

Molecular Weight (Monoisotopic): 247.0400

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.23

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.29

References

1. Coi A, Fiamingo FL, Livi O, Calderone V, Martelli A, Massarelli I, Bianucci AM..  (2009)  QSAR studies on BK channel activators.,  17  (1): [PMID:19026552] [10.1016/j.bmc.2008.10.068]

2. Kirby RW, Martelli A, Calderone V, McKay NG, Lawson K..  (2013)  Large conductance Ca(2+)-activated K(+) channel (BKCa) activating properties of a series of novel N-arylbenzamides: Channel subunit dependent effects.,  21  (14): [PMID:23707646] [10.1016/j.bmc.2013.05.003]

Source

Source(1):

• Scientific Literature