| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2385158
Max Phase: Preclinical
Molecular Formula: C18H17NO5
Molecular Weight: 327.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc2c1OC(c1ccc(OC)cc1)C([N+](=O)[O-])=C2
Standard InChI: InChI=1S/C18H17NO5/c1-3-23-16-6-4-5-13-11-15(19(20)21)17(24-18(13)16)12-7-9-14(22-2)10-8-12/h4-11,17H,3H2,1-2H3
Standard InChI Key: FGFIQPKEABTBLS-UHFFFAOYSA-N
Associated Targets(Human)
K562 73714 Activities
LP-1 136 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: 327.34 | Molecular Weight (Monoisotopic): 327.1107 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.24 |
References
| 1. Yin SQ, Shi M, Kong TT, Zhang CM, Han K, Cao B, Zhang Z, Du X, Tang LQ, Mao X, Liu ZP.. (2013) Preparation of S14161 and its analogues and the discovery of 6-bromo-8-ethoxy-3-nitro-2H-chromene as a more potent antitumor agent in vitro., 23 (11): [PMID:23601711] [10.1016/j.bmcl.2013.03.097] |
Source
Source(1):