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ID: ALA2409055
Max Phase: Preclinical
Molecular Formula: C17H18O5
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2CCc3cc(O)c(OC)cc3O2)ccc1O
Standard InChI: InChI=1S/C17H18O5/c1-20-16-8-11(3-5-12(16)18)14-6-4-10-7-13(19)17(21-2)9-15(10)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1
Standard InChI Key: JKEOWRFBUPMWAZ-AWEZNQCLSA-N
Associated Targets(Human)
NCI-H187 598 Activities
MCF7 126967 Activities
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KB 17409 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Plasmodium falciparum 966862 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: 302.33 | Molecular Weight (Monoisotopic): 302.1154 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.80 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: 1.18 |
References
| 1. Moosophon P, Kanokmedhakul S, Kanokmedhakul K, Buayairaksa M, Noichan J, Poopasit K.. (2013) Antiplasmodial and cytotoxic flavans and diarylpropanes from the stems of Combretum griffithii., 76 (7): [PMID:23795891] [10.1021/np400266h] |
Source
Source(1):