ID: ALA5286372
Chembl Id: CHEMBL5286372
Max Phase: Preclinical
Molecular Formula: C18H22N4O2
Molecular Weight: 326.40
Associated Items:
Canonical SMILES: CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3)C2)[nH]n1
Standard InChI: InChI=1S/C18H22N4O2/c1-12(2)15-10-16(21-20-15)18(24)22-9-8-14(11-22)19-17(23)13-6-4-3-5-7-13/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,19,23)(H,20,21)/t14-/m1/s1
Standard InChI Key: RNQBSNIBYKAZGI-CQSZACIVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 326.40 | Molecular Weight (Monoisotopic): 326.1743 | AlogP: 2.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 2.37 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -1.84 |
| 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] |
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