| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706744
Max Phase: Preclinical
Molecular Formula: C59H60O20
Molecular Weight: 1089.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c(Cc2c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(O)c4C)c(O)c3C)c(O)c(C)c2O)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/C59H60O20/c1-18-22(5)50(30(13)46(64)36(18)54(68)69)76-56(72)38-20(3)24(7)52(32(15)48(38)66)78-58(74)40-26(9)34(42(60)28(11)44(40)62)17-35-27(10)41(45(63)29(12)43(35)61)59(75)79-53-25(8)21(4)39(49(67)33(53)16)57(73)77-51-23(6)19(2)37(55(70)71)47(65)31(51)14/h60-67H,17H2,1-16H3,(H,68,69)(H,70,71)
Standard InChI Key: MFHGBAISJYNHJN-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 |
|---|
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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1089.11 | Molecular Weight (Monoisotopic): 1088.3678 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
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):