ID: ALA3120705
Chembl Id: CHEMBL3120705
PubChem CID: 135409905
Max Phase: Preclinical
Molecular Formula: C53H72N4O3
Molecular Weight: 813.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
Standard InChI: InChI=1S/C53H72N4O3/c1-12-39-35(8)43-28-45-37(10)41(23-24-50(59)60-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(56-45)42-27-49(58)51-38(11)46(57-53(42)51)30-48-40(13-2)36(9)44(55-48)29-47(39)54-43/h12,25,28-33,37,41,54,57H,1,13-24,26-27H2,2-11H3/b34-25+,43-28-,44-29-,45-28-,46-30-,47-29-,48-30-,52-42-/t32-,33-,37+,41+/m1/s1
Standard InChI Key: WBNITDSKOQLWIO-OHWKSFCASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 813.18 | Molecular Weight (Monoisotopic): 812.5604 | AlogP: 14.25 | #Rotatable Bonds: 19 |
| Polar Surface Area: 100.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 5.06 | CX LogP: 14.85 | CX LogD: 14.85 |
| Aromatic Rings: 3 | Heavy Atoms: 60 | QED Weighted: 0.09 | Np Likeness Score: 1.40 |
| 1. Kurihara H, Kagawa Y, Konno R, Kim SM, Takahashi K.. (2014) Lipoxygenase inhibitors derived from marine macroalgae., 24 (5): [PMID:24495846] [10.1016/j.bmcl.2014.01.046] |
Source(1):
