ID: ALA1902171
Chembl Id: CHEMBL1902171
PubChem CID: 6052941
Max Phase: Preclinical
Molecular Formula: C24H26N2O2
Molecular Weight: 374.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
Standard InChI: InChI=1S/C24H26N2O2/c1-2-3-17-26(18-15-24(27)28)21-12-9-19(10-13-21)8-11-20-14-16-25-23-7-5-4-6-22(20)23/h4-14,16H,2-3,15,17-18H2,1H3,(H,27,28)/b11-8+
Standard InChI Key: YJLFPXQJCSLPSB-DHZHZOJOSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 374.48 | Molecular Weight (Monoisotopic): 374.1994 | AlogP: 5.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 53.43 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 5.96 | CX LogP: 4.27 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.55 |
| 1. PubChem BioAssay data set, |
| 2. Yang G, Li Y, Zhao Y, Ouyang L, Chen Y, Liu B, Liu J.. (2021) Targeting Atg4B for cancer therapy: Chemical mediators., 209 [PMID:33077263] [10.1016/j.ejmech.2020.112917] |
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