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ID: ALA4855595
Max Phase: Preclinical
Molecular Formula: C19H19N3O
Molecular Weight: 305.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1cc(N2CCNCC2)c2ccccc2n1-c1ccccc1
Standard InChI: InChI=1S/C19H19N3O/c23-19-14-18(21-12-10-20-11-13-21)16-8-4-5-9-17(16)22(19)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2
Standard InChI Key: DYPZACVKKPNORE-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
MDA-MB-435 38290 Activities
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T47D 39041 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 305.38 | Molecular Weight (Monoisotopic): 305.1528 | AlogP: 2.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.27 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.93 | CX LogP: 2.01 | CX LogD: 0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.83 |
References
| 1. Hassan A, Badr M, Hassan HA, Abdelhamid D, Abuo-Rahma GEA.. (2021) Novel 4-(piperazin-1-yl)quinolin-2(1H)-one bearing thiazoles with antiproliferative activity through VEGFR-2-TK inhibition., 40 [PMID:33962153] [10.1016/j.bmc.2021.116168] |
Source
Source(1):