ID: ALA2312933

Max Phase: Preclinical

Molecular Formula: C20H21N2OP

Molecular Weight: 336.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C20H21N2OP/c1-2-16-22(18-10-9-15-21-17-18)24(23,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-15,17H,2,16H2,1H3

Standard InChI Key:  PRXWWJUWFYAFRK-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: 336.38

Molecular Weight (Monoisotopic): 336.1391

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.30

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.73

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]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data