| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3085276
Max Phase: Preclinical
Molecular Formula: C38H41NO10
Molecular Weight: 671.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c(CNC(C)c2ccccc2)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(O)c3C)c(O)c2C)c1O
Standard InChI: InChI=1S/C38H41NO10/c1-16-18(3)34(22(7)32(42)27(16)36(44)45)48-37(46)28-17(2)19(4)35(23(8)33(28)43)49-38(47)29-20(5)26(30(40)21(6)31(29)41)15-39-24(9)25-13-11-10-12-14-25/h10-14,24,39-43H,15H2,1-9H3,(H,44,45)
Standard InChI Key: AIVUGIQYZITIFV-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: 671.74 | Molecular Weight (Monoisotopic): 671.2730 | AlogP: 6.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 182.85 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 2.84 | CX Basic pKa: 9.18 | CX LogP: 9.02 | CX LogD: 8.90 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.08 | Np Likeness Score: 0.30 |
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):