ID: ALA1380947
Chembl Id: CHEMBL1380947
PubChem CID: 2353326
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1
Standard InChI: InChI=1S/C21H21N3O2/c1-23(16-8-4-2-5-9-16)20(25)15-11-12-17-18(14-15)22-19-10-6-3-7-13-24(19)21(17)26/h2,4-5,8-9,11-12,14H,3,6-7,10,13H2,1H3
Standard InChI Key: WGUYWVGIMBTAJT-UHFFFAOYSA-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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.04 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.57 |
| 1. PubChem BioAssay data set, |
Source(1):
