ID: ALA2312931

Max Phase: Preclinical

Molecular Formula: C24H19Cl2N2OP

Molecular Weight: 453.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(NCc1cccnc1-c1cc(Cl)cc(Cl)c1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C24H19Cl2N2OP/c25-20-14-19(15-21(26)16-20)24-18(8-7-13-27-24)17-28-30(29,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-16H,17H2,(H,28,29)

Standard InChI Key:  BFJXIEWOFRIOQH-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: 453.31

Molecular Weight (Monoisotopic): 452.0612

AlogP: 6.07

#Rotatable Bonds: 6

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.00

CX LogP: 6.28

CX LogD: 6.27

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.63

References

1. Olsson RI, Jacobson I, Boström J, Fex T, Björe A, Olsson C, Sundell J, Gran U, Öhrn A, Nordin A, Gyll J, Thorstensson M, Hayen A, Aplander K, Hidestål O, Jiang F, Linhardt G, Forsström E, Collins T, Sundqvist M, Lindhardt E, Åstrand A, Löfberg B..  (2013)  Synthesis and evaluation of diphenylphosphinic amides and diphenylphosphine oxides as inhibitors of Kv1.5.,  23  (3): [PMID:23260347] [10.1016/j.bmcl.2012.11.098]

Source

Source(1):

• Scientific Literature