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ID: ALA357772
Max Phase: Preclinical
Molecular Formula: C48H52O16
Molecular Weight: 884.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)/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(C)c2OC)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C48H52O16/c1-19-23(5)39(29(11)41(57-13)33(19)45(51)52)63-47(55)35-21(3)25(7)37(27(9)43(35)59-15)61-31(49)17-18-32(50)62-38-26(8)22(4)36(44(60-16)28(38)10)48(56)64-40-24(6)20(2)34(46(53)54)42(58-14)30(40)12/h17-18H,1-16H3,(H,51,52)(H,53,54)/b18-17+
Standard InChI Key: ZPZOFEXFOZMNDW-ISLYRVAYSA-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: 884.93 | Molecular Weight (Monoisotopic): 884.3255 | AlogP: 8.32 | #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: 12.20 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 64 | QED Weighted: 0.07 | Np Likeness Score: 0.28 |
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):