ID: ALA3233666

Max Phase: Preclinical

Molecular Formula: C26H34ClFN4O2

Molecular Weight: 452.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)C(C)(c2ccccc2)C1=O.Cl

Standard InChI:  InChI=1S/C26H33FN4O2.ClH/c1-26(21-11-5-3-6-12-21)24(32)28(2)25(33)31(26)16-10-4-9-15-29-17-19-30(20-18-29)23-14-8-7-13-22(23)27;/h3,5-8,11-14H,4,9-10,15-20H2,1-2H3;1H

Standard InChI Key:  PRBFQLUJPVQDGH-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: 452.57

Molecular Weight (Monoisotopic): 452.2588

AlogP: 3.93

#Rotatable Bonds: 8

Polar Surface Area: 47.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.94

CX LogP: 4.29

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.09

References

1. Handzlik J, Bojarski AJ, Satała G, Kubacka M, Sadek B, Ashoor A, Siwek A, Więcek M, Kucwaj K, Filipek B, Kieć-Kononowicz K..  (2014)  SAR-studies on the importance of aromatic ring topologies in search for selective 5-HT(7) receptor ligands among phenylpiperazine hydantoin derivatives.,  78  [PMID:24691057] [10.1016/j.ejmech.2014.01.065]

Source

Source(1):

• Scientific Literature