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ID: ALA5287732
Max Phase: Preclinical
Molecular Formula: C21H26N6O
Molecular Weight: 378.48
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cnn(C)c2)cc([C@@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
Standard InChI: InChI=1S/C21H26N6O/c1-13(2)18-9-20(25-24-18)21(28)27-6-5-15(12-27)19-8-16(7-14(3)23-19)17-10-22-26(4)11-17/h7-11,13,15H,5-6,12H2,1-4H3,(H,24,25)/t15-/m1/s1
Standard InChI Key: LNMSTPSCCSYARO-OAHLLOKOSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)
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PC-9 (1037 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: 378.48 | Molecular Weight (Monoisotopic): 378.2168 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 4.48 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -2.00 |
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):