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ID: ALA3706743
Max Phase: Preclinical
Molecular Formula: C39H41NO12
Molecular Weight: 715.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c(CNCC(=O)OCc2ccccc2)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/C39H41NO12/c1-17-19(3)35(23(7)33(44)28(17)37(46)47)51-38(48)29-18(2)20(4)36(24(8)34(29)45)52-39(49)30-21(5)26(31(42)22(6)32(30)43)14-40-15-27(41)50-16-25-12-10-9-11-13-25/h9-13,40,42-45H,14-16H2,1-8H3,(H,46,47)
Standard InChI Key: FWXIKWJMVSCPNM-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: 715.75 | Molecular Weight (Monoisotopic): 715.2629 | AlogP: 5.95 | #Rotatable Bonds: 11 |
| Polar Surface Area: 209.15 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 2.84 | CX Basic pKa: 5.88 | CX LogP: 8.31 | CX LogD: 7.27 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.08 | Np Likeness Score: 0.24 |
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):