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ID: ALA2332982
Max Phase: Preclinical
Molecular Formula: C17H9N3O6
Molecular Weight: 351.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c([N+](=O)[O-])c2c3c(nccc3c1[N+](=O)[O-])-c1ccccc1C2=O
Standard InChI: InChI=1S/C17H9N3O6/c1-26-17-14(19(22)23)10-6-7-18-13-8-4-2-3-5-9(8)16(21)12(11(10)13)15(17)20(24)25/h2-7H,1H3
Standard InChI Key: FJWVMHXQYQHHQW-UHFFFAOYSA-N
Associated Targets(Human)
J82 505 Activities
SK-MES-1 413 Activities
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MRC5 9203 Activities
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AGS 1999 Activities
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HL-60 67320 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: 351.27 | Molecular Weight (Monoisotopic): 351.0491 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.84 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: 0.24 |
References
| 1. Castro-Castillo V, Suárez-Rozas C, Castro-Loiza N, Theoduloz C, Cassels BK.. (2013) Annulation of substituted anthracene-9,10-diones yields promising selectively antiproliferative compounds., 62 [PMID:23454511] [10.1016/j.ejmech.2013.01.049] |
Source
Source(1):