ID: ALA2112372

Max Phase: Preclinical

Molecular Formula: C25H32Cl3FN4S

Molecular Weight: 473.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1

Standard InChI:  InChI=1S/C25H30ClFN4S.2ClH/c26-19-4-7-21-23(16-19)22(18-2-5-20(27)6-3-18)17-24(21)30-13-10-29(11-14-30)12-15-31-9-1-8-28-25(31)32;;/h2-7,16,22,24H,1,8-15,17H2,(H,28,32);2*1H

Standard InChI Key:  HITOPRXUEPZWGG-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: 473.06

Molecular Weight (Monoisotopic): 472.1864

AlogP: 4.66

#Rotatable Bonds: 5

Polar Surface Area: 22.08

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.89

CX Basic pKa: 14.53

CX LogP: 5.62

CX LogD: 5.38

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.83

References

1. Bøgesø KP, Arnt J, Hyttel J, Pedersen H..  (1993)  Stereospecific and selective 5-HT2 antagonism in a series of 5-substituted trans-1-piperazino-3-phenylindans.,  36  (19): [PMID:8410990] [10.1021/jm00071a007]

2. Bøgesø KP, Arnt J, Hyttel J, Pedersen H..  (1993)  Stereospecific and selective 5-HT2 antagonism in a series of 5-substituted trans-1-piperazino-3-phenylindans.,  36  (19): [PMID:8410990] [10.1021/jm00071a007]

Source

Source(1):

• Scientific Literature