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ID: ALA210806
Max Phase: Preclinical
Molecular Formula: C20H20O4S
Molecular Weight: 356.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C\Cc2cc(O)c3ccsc3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H20O4S/c1-22-17-10-14(11-18(23-2)20(17)24-3)6-4-5-13-9-16(21)15-7-8-25-19(15)12-13/h4,6-12,21H,5H2,1-3H3/b6-4-
Standard InChI Key: PFXLWGSECSGAJQ-XQRVVYSFSA-N
Associated Targets(Human)
TUBB4B Tclin Tubulin (5180 Activities)
HUVEC (11049 Activities)
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NCI-H460 (60772 Activities)
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HCT-116 (91556 Activities)
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MeWo (235 Activities)
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MCF7 (126967 Activities)
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MCF7-DOX (137 Activities)
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A2780 (11979 Activities)
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IGROV-1 (47897 Activities)
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Associated Targets(non-human)
BMEC (52 Activities)
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Mus musculus (284745 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: 356.44 | Molecular Weight (Monoisotopic): 356.1082 | AlogP: 4.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.61 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 0.21 |
References
| 1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Rizzi M, Pavani MG, Alloatti D, Giannini G, Marcellini M, Riccioni T, Castorina M, Guglielmi MB, Bucci F, Carminati P, Pisano C.. (2006) Novel combretastatin analogues endowed with antitumor activity., 49 (11): [PMID:16722633] [10.1021/jm0510732] |
Source
Source(1):