| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3787012
Max Phase: Preclinical
Molecular Formula: C30H56N10O7S
Molecular Weight: 700.91
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
Standard InChI: InChI=1S/C30H56N10O7S/c1-16(2)14-21(28(46)40-23(17(3)4)24(31)42)38-27(45)20(10-13-48-5)37-29(47)22(15-41)39-26(44)19(9-7-12-35-30(32)33)36-25(43)18-8-6-11-34-18/h16-23,34,41H,6-15H2,1-5H3,(H2,31,42)(H,36,43)(H,37,47)(H,38,45)(H,39,44)(H,40,46)(H4,32,33,35)/t18-,19-,20-,21-,22-,23-/m0/s1
Standard InChI Key: NCELXKVCDIKKSQ-LLINQDLYSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 700.91 | Molecular Weight (Monoisotopic): 700.4054 | AlogP: -2.64 | #Rotatable Bonds: 22 |
| Polar Surface Area: 282.75 | Molecular Species: BASE | HBA: 10 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 11.58 | CX LogP: -3.50 | CX LogD: -7.21 |
| Aromatic Rings: 0 | Heavy Atoms: 48 | QED Weighted: 0.03 | Np Likeness Score: 0.02 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
Source
Source(1):