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TAGALSIN S
ID: ALA1271366
Max Phase: Preclinical
Molecular Formula: C20H30O4
Molecular Weight: 334.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Tagalsin S
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@H]23)C1
Standard InChI: InChI=1S/C20H30O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16,21-22H,4-10,12H2,1-3H3/b14-11+/t13-,16+,18-,19-,20+/m0/s1
Standard InChI Key: VMABUJQSXCDKJR-RGXHPBLDSA-N
Associated Targets(Human)
A2058 690 Activities
G-361 890 Activities
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DU-145 51482 Activities
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MDA-MB-468 9477 Activities
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MDA-MB-435 38290 Activities
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Associated Targets(non-human)
Brontispa longissima 195 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: 334.46 | Molecular Weight (Monoisotopic): 334.2144 | AlogP: 3.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.22 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 2.95 |
References
| 1. Hu WM, Li MY, Li J, Xiao Q, Feng G, Wu J.. (2010) Dolabranes from the Chinese Mangrove, Ceriops tagal., 73 (10): [PMID:20886837] [10.1021/np100484w] |
Source
Source(1):