ID: ALA1428665
Chembl Id: CHEMBL1428665
PubChem CID: 1455218
Max Phase: Preclinical
Molecular Formula: C17H22N6O2S
Molecular Weight: 374.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N2CCCCC2)c1
Standard InChI: InChI=1S/C17H22N6O2S/c1-2-15(24)18-13-7-6-8-14(11-13)23-17(19-20-21-23)26-12-16(25)22-9-4-3-5-10-22/h6-8,11H,2-5,9-10,12H2,1H3,(H,18,24)
Standard InChI Key: NWWIOLKHODNAAP-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: 374.47 | Molecular Weight (Monoisotopic): 374.1525 | AlogP: 2.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.93 | CX Basic pKa: ┄ | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -3.07 |
| 1. PubChem BioAssay data set, |
Source(1):
