| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA436619
Max Phase: Preclinical
Molecular Formula: C38H38O13
Molecular Weight: 702.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Oc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C
Standard InChI: InChI=1S/C38H38O13/c1-17-19(3)31(21(5)33(47-9)29(17)35(39)40)50-37(43)25-15-23(11-13-27(25)45-7)49-24-12-14-28(46-8)26(16-24)38(44)51-32-20(4)18(2)30(36(41)42)34(48-10)22(32)6/h11-16H,1-10H3,(H,39,40)(H,41,42)
Standard InChI Key: XMFBLHHMRVRELQ-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: 702.71 | Molecular Weight (Monoisotopic): 702.2312 | AlogP: 7.20 | #Rotatable Bonds: 12 |
| Polar Surface Area: 173.35 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 8.56 | CX LogD: 2.02 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: 0.11 |
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):