| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4227575
Max Phase: Preclinical
Molecular Formula: C48H81Cl3N8O6
Molecular Weight: 863.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCCCCNCCCCCCCCNCCCCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
Standard InChI: InChI=1S/C48H78N8O6.3ClH/c49-43-37-42(43)38-21-25-40(26-22-38)55-46(59)30-29-44(57)52-35-17-9-7-15-33-50-31-13-5-1-2-6-14-32-51-34-16-8-10-18-36-53-48(61)39-23-27-41(28-24-39)54-45(58)19-11-3-4-12-20-47(60)56-62;;;/h21-28,42-43,50-51,62H,1-20,29-37,49H2,(H,52,57)(H,53,61)(H,54,58)(H,55,59)(H,56,60);3*1H/t42-,43+;;;/m0.../s1
Standard InChI Key: FQUVAKZTHVFTKL-IIGUCPBHSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1A/REST corepressor (5 Activities)
HDAC1 Tclin HDAC1/REST corepressor 3 (5 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: 863.20 | Molecular Weight (Monoisotopic): 862.6044 | AlogP: 7.19 | #Rotatable Bonds: 37 |
| Polar Surface Area: 215.81 | Molecular Species: BASE | HBA: 9 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 11.05 | CX LogP: 3.80 | CX LogD: -2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.02 | Np Likeness Score: -0.28 |
References
| 1. Milelli A, Marchetti C, Turrini E, Catanzaro E, Mazzone R, Tomaselli D, Fimognari C, Tumiatti V, Minarini A.. (2018) Novel polyamine-based Histone deacetylases-Lysine demethylase 1 dual binding inhibitors., 28 (6): [PMID:29496367] [10.1016/j.bmcl.2018.02.034] |
Source
Source(1):