| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3706746
Max Phase: Preclinical
Molecular Formula: C44H52O12
Molecular Weight: 772.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(Cc2c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c(OC)c(C)c2OC)c(OC)c1C
Standard InChI: InChI=1S/C44H52O12/c1-19-17-31(49-11)25(7)37(50-12)29(19)18-30-24(6)34(41(54-16)28(10)38(30)51-13)44(48)56-36-23(5)21(3)33(40(53-15)27(36)9)43(47)55-35-22(4)20(2)32(42(45)46)39(52-14)26(35)8/h17H,18H2,1-16H3,(H,45,46)
Standard InChI Key: JOVLAOLDHPZRRP-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 |
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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: 772.89 | Molecular Weight (Monoisotopic): 772.3459 | AlogP: 8.55 | #Rotatable Bonds: 13 |
| Polar Surface Area: 145.28 | Molecular Species: ACID | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 11.23 | CX LogD: 7.96 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.10 | Np Likeness Score: 0.34 |
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):