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ID: ALA3623601
Max Phase: Preclinical
Molecular Formula: C21H16N2O2
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1CC1)n1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
Standard InChI: InChI=1S/C21H16N2O2/c24-19-12-17(13-4-2-1-3-5-13)22-16-8-9-18-15(20(16)19)10-11-23(18)21(25)14-6-7-14/h1-5,8-12,14H,6-7H2,(H,22,24)
Standard InChI Key: QZZUKNCKHDUBAX-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
OVCAR-3 48710 Activities
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MCF7 126967 Activities
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HT-29 80576 Activities
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A549 127892 Activities
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HeLa 62764 Activities
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HL-60 67320 Activities
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K562 73714 Activities
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Jurkat 10389 Activities
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MV4-11 7307 Activities
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THP-1 11052 Activities
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HUVEC 11049 Activities
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Cellular tumor antigen p53 48468 Activities
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RS4-11 1012 Activities
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Baculoviral IAP repeat-containing protein 5 144 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Rhodopsin kinase 359 Activities
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Serine/threonine-protein kinase RIO2 621 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Mitogen-activated protein kinase kinase kinase 15 236 Activities
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Mitogen-activated protein kinase kinase kinase 12 1076 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 4 471 Activities
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Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Serine/threonine-protein kinase NIM1 270 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Serine/threonine-protein kinase ULK3 913 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase ULK1 1002 Activities
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Stem cell growth factor receptor 10667 Activities
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SEM 217 Activities
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Associated Targets(non-human)
Tubulin 169 Activities
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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 |
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: 328.37 | Molecular Weight (Monoisotopic): 328.1212 | AlogP: 4.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.28 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.51 |
References
| 1. Carta D, Bortolozzi R, Hamel E, Basso G, Moro S, Viola G, Ferlin MG.. (2015) Novel 3-Substituted 7-Phenylpyrrolo[3,2-f]quinolin-9(6H)-ones as Single Entities with Multitarget Antiproliferative Activity., 58 (20): [PMID:26418966] [10.1021/acs.jmedchem.5b00805] |
| 2. Carta D, Bortolozzi R, Sturlese M, Salmaso V, Hamel E, Basso G, Calderan L, Quintieri L, Moro S, Viola G, Ferlin MG.. (2017) Synthesis, structure-activity relationships and biological evaluation of 7-phenyl-pyrroloquinolinone 3-amide derivatives as potent antimitotic agents., 127 [PMID:27823884] [10.1016/j.ejmech.2016.10.026] |
Source
Source(1):