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ID: ALA345972
Max Phase: Preclinical
Molecular Formula: C37H38O10S
Molecular Weight: 674.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Sc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c2)cc1
Standard InChI: InChI=1S/C37H38O10S/c1-18-20(3)32(22(5)33(44-9)29(18)35(38)39)47-37(41)30-19(2)21(4)31(23(6)34(30)45-10)46-36(40)27-17-26(15-16-28(27)43-8)48-25-13-11-24(42-7)12-14-25/h11-17H,1-10H3,(H,38,39)
Standard InChI Key: VVHGYSDCEPSLRU-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Phospholipase A2 group 1B 720 Activities
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Associated Targets(non-human)
Phospholipase A2 group IIA 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 674.77 | Molecular Weight (Monoisotopic): 674.2186 | AlogP: 7.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 126.82 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 9.59 | CX LogD: 6.32 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: -0.05 |
References
| 1. Teshirogi I, Matsutani S, Shirahase K, Fujii Y, Yoshida T, Tanaka K, Ohtani M.. (1996) Synthesis and phospholipase A2 inhibitory activity of thielocin B3 derivatives., 39 (26): [PMID:8978846] [10.1021/jm960437a] |
Source
Source(1):