ID: ALA1489472
Chembl Id: CHEMBL1489472
PubChem CID: 2949854
Max Phase: Preclinical
Molecular Formula: C12H22N2OS
Molecular Weight: 242.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(=O)NC(=S)N1CCCCCC1
Standard InChI: InChI=1S/C12H22N2OS/c1-10(2)9-11(15)13-12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H,13,15,16)
Standard InChI Key: JIVYHJYHEHECNX-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: 242.39 | Molecular Weight (Monoisotopic): 242.1453 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.82 | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -1.16 |
| 1. PubChem BioAssay data set, |
Source(1):
