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ID: ALA358582
Max Phase: Preclinical
Molecular Formula: C52H54O16
Molecular Weight: 934.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3cccc(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c3)c(C)c2OC)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C52H54O16/c1-21-25(5)41(29(9)43(61-13)35(21)47(53)54)67-51(59)37-23(3)27(7)39(31(11)45(37)63-15)65-49(57)33-18-17-19-34(20-33)50(58)66-40-28(8)24(4)38(46(64-16)32(40)12)52(60)68-42-26(6)22(2)36(48(55)56)44(62-14)30(42)10/h17-20H,1-16H3,(H,53,54)(H,55,56)
Standard InChI Key: IFROIZXVIFUSCF-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
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Rattus norvegicus 775804 Activities
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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: 934.99 | Molecular Weight (Monoisotopic): 934.3412 | AlogP: 9.70 | #Rotatable Bonds: 14 |
| Polar Surface Area: 216.72 | Molecular Species: ACID | HBA: 14 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 13.46 | CX LogD: 6.92 |
| Aromatic Rings: 5 | Heavy Atoms: 68 | QED Weighted: 0.08 | Np Likeness Score: 0.14 |
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):