ID: ALA5183788
Chembl Id: CHEMBL5183788
PubChem CID: 168281299
Max Phase: Preclinical
Molecular Formula: C17H24N4O2
Molecular Weight: 316.41
Associated Items:
Canonical SMILES: COc1cc2nc(C)c(N)nc2cc1OCCCN1CCCC1
Standard InChI: InChI=1S/C17H24N4O2/c1-12-17(18)20-14-11-16(15(22-2)10-13(14)19-12)23-9-5-8-21-6-3-4-7-21/h10-11H,3-9H2,1-2H3,(H2,18,20)
Standard InChI Key: DYWAZIZIKIWWNA-UHFFFAOYSA-N
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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: 316.41 | Molecular Weight (Monoisotopic): 316.1899 | AlogP: 2.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.50 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.17 | CX LogP: 1.37 | CX LogD: -0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.91 |
| 1. Randazzo P, Sinisi R, Gornati D, Bertuolo S, Bencheva L, De Matteo M, Nibbio M, Monteagudo E, Turcano L, Bianconi V, Peruzzi G, Summa V, Bresciani A, Mozzetta C, Di Fabio R.. (2022) Identification and in vitro characterization of a new series of potent and highly selective G9a inhibitors as novel anti-fibroadipogenic agents., 72 [PMID:35718104] [10.1016/j.bmcl.2022.128858] |
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