ID: ALA5277519
Chembl Id: CHEMBL5277519
Max Phase: Preclinical
Molecular Formula: C23H24N4
Molecular Weight: 356.47
Associated Items:
Canonical SMILES: Cc1ccc2c(-c3c(-c4c(C)cc(CN)cc4C)ncn3C)ccnc2c1
Standard InChI: InChI=1S/C23H24N4/c1-14-5-6-18-19(7-8-25-20(18)9-14)23-22(26-13-27(23)4)21-15(2)10-17(12-24)11-16(21)3/h5-11,13H,12,24H2,1-4H3
Standard InChI Key: ARHSYLADQLXDPH-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 356.47 | Molecular Weight (Monoisotopic): 356.2001 | AlogP: 4.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.73 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 4.50 | CX LogD: 2.63 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -0.52 |
| 1. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
Source(1):
