ID: ALA243866

Max Phase: Preclinical

Molecular Formula: C31H34FN3O3

Molecular Weight: 515.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccc(F)cc5c4C3=O)CC2)CC1

Standard InChI:  InChI=1S/C31H34FN3O3/c1-20(2)38-28-6-4-3-5-27(28)34-17-15-33(16-18-34)23-10-12-24(13-11-23)35-30(36)25-14-8-21-7-9-22(32)19-26(21)29(25)31(35)37/h3-9,14,19-20,23-24H,10-13,15-18H2,1-2H3

Standard InChI Key:  QPJSKVVDVIYOKV-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: 515.63

Molecular Weight (Monoisotopic): 515.2584

AlogP: 5.50

#Rotatable Bonds: 5

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.34

CX LogP: 5.52

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -0.94

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