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ID: ALA5278119
Max Phase: Preclinical
Molecular Formula: C21H19N3O3
Molecular Weight: 361.40
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
Standard InChI: InChI=1S/C21H19N3O3/c1-27-21(26)17-9-12-23-19(14-17)18-13-16(8-11-22-18)20(25)24-10-7-15-5-3-2-4-6-15/h2-6,8-9,11-14H,7,10H2,1H3,(H,24,25)
Standard InChI Key: LTHOPIBLRVRXLD-UHFFFAOYSA-N
Associated Targets(Human)
MM1.S 1111 Activities
Lysine-specific demethylase 5A 893 Activities
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Lysine-specific demethylase 5B 814 Activities
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Lysine-specific demethylase 5C 224 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 361.40 | Molecular Weight (Monoisotopic): 361.1426 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.63 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.76 |
References
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):