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ID: ALA2437090
Max Phase: Preclinical
Molecular Formula: C23H24O6
Molecular Weight: 396.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1O)CCC(C)(C)O4
Standard InChI: InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,9-10,24-26H,6-8H2,1-4H3
Standard InChI Key: VEUQWGPUUYXBDE-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H187 598 Activities
KB 17409 Activities
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Molecule Features
| Natural Product: Yes | 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: 396.44 | Molecular Weight (Monoisotopic): 396.1573 | AlogP: 4.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.27 | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 5.03 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: 2.17 |
References
| 1. Azevedo CM, Afonso CM, Soares JX, Reis S, Sousa D, Lima RT, Vasconcelos MH, Pedro M, Barbosa J, Gales L, Pinto MM.. (2013) Pyranoxanthones: Synthesis, growth inhibitory activity on human tumor cell lines and determination of their lipophilicity in two membrane models., 69 [PMID:24113365] [10.1016/j.ejmech.2013.09.012] |
Source
Source(1):