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ID: ALA158690
Max Phase: Preclinical
Molecular Formula: C25H31N3O2
Molecular Weight: 405.54
Molecule Type: Small molecule
Associated Items:
ID: ALA158690
Max Phase: Preclinical
Molecular Formula: C25H31N3O2
Molecular Weight: 405.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(N2CCN(CCCCOc3ccc4ccc(O)nc4c3)CC2)c1C
Standard InChI: InChI=1S/C25H31N3O2/c1-19-6-5-7-24(20(19)2)28-15-13-27(14-16-28)12-3-4-17-30-22-10-8-21-9-11-25(29)26-23(21)18-22/h5-11,18H,3-4,12-17H2,1-2H3,(H,26,29)
Standard InChI Key: MSMRKJNOOINZHV-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 405.54 | Molecular Weight (Monoisotopic): 405.2416 | AlogP: 4.54 | #Rotatable Bonds: 7 |
Polar Surface Area: 48.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.94 | CX Basic pKa: 8.35 | CX LogP: 5.63 | CX LogD: 4.63 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.39 |
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(1):