ID: ALA4102154
Chembl Id: CHEMBL4102154
PubChem CID: 137660132
Max Phase: Preclinical
Molecular Formula: C24H23N5O3
Molecular Weight: 429.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-n4cnnn4)oc23)cc1
Standard InChI: InChI=1S/C24H23N5O3/c1-2-3-4-6-17-9-11-18(12-10-17)13-14-22(31)26-20-8-5-7-19-21(30)15-23(32-24(19)20)29-16-25-27-28-29/h5,7-16H,2-4,6H2,1H3,(H,26,31)/b14-13+
Standard InChI Key: UZYOEXTZSUWONH-BUHFOSPRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 429.48 | Molecular Weight (Monoisotopic): 429.1801 | AlogP: 4.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.41 | CX Basic pKa: ┄ | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.89 |
| 1. Proschak E, Heitel P, Kalinowsky L, Merk D.. (2017) Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery., 60 (13): [PMID:28252961] [10.1021/acs.jmedchem.6b01287] |
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