ID: ALA243694

Max Phase: Preclinical

Molecular Formula: C27H32FN3O3

Molecular Weight: 465.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccc(F)c4C3=O)CC2)CC1

Standard InChI:  InChI=1S/C27H32FN3O3/c1-18(2)34-24-9-4-3-8-23(24)30-16-14-29(15-17-30)19-10-12-20(13-11-19)31-26(32)21-6-5-7-22(28)25(21)27(31)33/h3-9,18-20H,10-17H2,1-2H3

Standard InChI Key:  DXHONOPMEUDNFH-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: 465.57

Molecular Weight (Monoisotopic): 465.2428

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.34

CX LogP: 4.54

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -1.12

References

1. Li S, Chiu G, Pulito VL, Liu J, Connolly PJ, Middleton SA..  (2007)  1-Arylpiperazinyl-4-cyclohexylamine derived isoindole-1,3-diones as potent and selective alpha-1a/1d adrenergic receptor ligands.,  17  (6): [PMID:17254786] [10.1016/j.bmcl.2006.12.111]

2. Li S, Chiu G, Pulito VL, Liu J, Connolly PJ, Middleton SA..  (2007)  1-Arylpiperazinyl-4-cyclohexylamine derived isoindole-1,3-diones as potent and selective alpha-1a/1d adrenergic receptor ligands.,  17  (6): [PMID:17254786] [10.1016/j.bmcl.2006.12.111]

Source

Source(1):

• Scientific Literature