ID: ALA346129

Max Phase: Preclinical

Molecular Formula: C24H31N3O2

Molecular Weight: 393.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1

Standard InChI:  InChI=1S/C24H31N3O2/c1-19-6-2-3-7-23(19)27-15-13-26(14-16-27)12-4-5-17-29-21-10-8-20-9-11-24(28)25-22(20)18-21/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28)

Standard InChI Key:  UYNUCJCNGKHTNG-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: 393.53

Molecular Weight (Monoisotopic): 393.2416

AlogP: 3.86

#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: 8.34

CX LogP: 4.21

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.10

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]

2. Chen X, Sassano MF, Zheng L, Setola V, Chen M, Bai X, Frye SV, Wetsel WC, Roth BL, Jin J..  (2012)  Structure-functional selectivity relationship studies of β-arrestin-biased dopamine D₂ receptor agonists.,  55  (16): [PMID:22845053] [10.1021/jm300603y]

Source

Source(1):

• Scientific Literature