| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3786578
Max Phase: Preclinical
Molecular Formula: C29H34N4O
Molecular Weight: 454.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@]4(N)CCc4ccccc4)cc3)cc2)CC1
Standard InChI: InChI=1S/C29H34N4O/c1-32-17-19-33(20-18-32)26-13-9-24(10-14-26)28(34)31-25-11-7-23(8-12-25)27-21-29(27,30)16-15-22-5-3-2-4-6-22/h2-14,27H,15-21,30H2,1H3,(H,31,34)/t27-,29+/m0/s1
Standard InChI Key: VNZUIBQXPADFGI-LMSSTIIKSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
MAOA Tclin Monoamine oxidase A (11911 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 454.62 | Molecular Weight (Monoisotopic): 454.2733 | AlogP: 4.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.60 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.88 | CX LogP: 4.77 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -0.65 |
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):