ID: ALA3349047
Chembl Id: CHEMBL3349047
PubChem CID: 135398712
Max Phase: Preclinical
Molecular Formula: C55H74N4O5
Molecular Weight: 871.22
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)[C@@H]4C(=O)OC)[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/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1
Standard InChI Key: CQIKWXUXPNUNDV-RCBXBCQGSA-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: 871.22 | Molecular Weight (Monoisotopic): 870.5659 | AlogP: 13.96 | #Rotatable Bonds: 20 |
| Polar Surface Area: 127.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 4.95 | CX LogP: 14.73 | CX LogD: 14.73 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.07 | Np Likeness Score: 1.39 |
| 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] |
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