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ID: ALA348434
Max Phase: Preclinical
Molecular Formula: C15H8N2OS
Molecular Weight: 264.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc2sc3ccccc3nc-2c2cccnc12
Standard InChI: InChI=1S/C15H8N2OS/c18-11-8-13-15(9-4-3-7-16-14(9)11)17-10-5-1-2-6-12(10)19-13/h1-8H
Standard InChI Key: XVULXICEZDPLLK-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
CCRF-SB 186 Activities
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MT4 17854 Activities
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HeLa 62764 Activities
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HEp-2 3859 Activities
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WIL2-NS 170 Activities
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Raji 5516 Activities
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MOLT-4 49676 Activities
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C8166 1658 Activities
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SK-MEL-28 48833 Activities
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G-361 890 Activities
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MCF7 126967 Activities
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SK-MES-1 413 Activities
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HepG2 196354 Activities
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ACHN 49357 Activities
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5637 630 Activities
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HT-29 80576 Activities
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DU-145 51482 Activities
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IMR-32 1082 Activities
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CRL-7065 cell line 21 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
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Properties
| Molecular Weight: 264.31 | Molecular Weight (Monoisotopic): 264.0357 | AlogP: 3.31 | #Rotatable Bonds: 0 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.14 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: -1.09 |
References
| 1. Bolognese A, Correale G, Manfra M, Lavecchia A, Mazzoni O, Novellino E, Barone V, Pani A, Tramontano E, La Colla P, Murgioni C, Serra I, Setzu G, Loddo R.. (2002) Antitumor agents. 1. Synthesis, biological evaluation, and molecular modeling of 5H-pyrido[3,2-a]phenoxazin-5-one, a compound with potent antiproliferative activity., 45 (24): [PMID:12431048] [10.1021/jm020913z] |
Source
Source(1):