ID: ALA161135

Max Phase: Preclinical

Molecular Formula: C23H27Cl2N3O2

Molecular Weight: 448.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCc2ccc(OCCCCN3CCN(c4cc(Cl)cc(Cl)c4)CC3)cc2N1

Standard InChI:  InChI=1S/C23H27Cl2N3O2/c24-18-13-19(25)15-20(14-18)28-10-8-27(9-11-28)7-1-2-12-30-21-5-3-17-4-6-23(29)26-22(17)16-21/h3,5,13-16H,1-2,4,6-12H2,(H,26,29)

Standard InChI Key:  NDFWQLWFRRTZMJ-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: 448.39

Molecular Weight (Monoisotopic): 447.1480

AlogP: 4.86

#Rotatable Bonds: 7

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa: 8.14

CX LogP: 4.90

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.13

References

1. Oshiro Y, Sato S, Kurahashi N, Tanaka T, Kikuchi T, Tottori K, Uwahodo Y, Nishi T..  (1998)  Novel antipsychotic agents with dopamine autoreceptor agonist properties: synthesis and pharmacology of 7-[4-(4-phenyl-1-piperazinyl)butoxy]-3,4-dihydro-2(1H)-quinolinone derivatives.,  41  (5): [PMID:9513593] [10.1021/jm940608g]

Source

Source(1):

• Scientific Literature