| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA406814
Max Phase: Preclinical
Molecular Formula: C60H62O20S
Molecular Weight: 1135.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)c2ccc(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)cc1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(OC)c1C
Standard InChI: InChI=1S/C60H62O20S/c1-25-29(5)49(33(9)51(73-15)43(25)55(61)62)79-59(67)45-27(3)31(7)47(35(11)53(45)75-17)77-57(65)39-23-37(19-21-41(39)71-13)81(69,70)38-20-22-42(72-14)40(24-38)58(66)78-48-32(8)28(4)46(54(76-18)36(48)12)60(68)80-50-30(6)26(2)44(56(63)64)52(74-16)34(50)10/h19-24H,1-18H3,(H,61,62)(H,63,64)
Standard InChI Key: RGQMYNJWEBXVBB-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Phospholipase A2 group 1B 720 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 1135.20 | Molecular Weight (Monoisotopic): 1134.3555 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
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):