ID: ALA4282288
Chembl Id: CHEMBL4282288
PubChem CID: 47002439
Max Phase: Preclinical
Molecular Formula: C16H32N2S
Molecular Weight: 284.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCSC1=NCCCN1
Standard InChI: InChI=1S/C16H32N2S/c1-2-3-4-5-6-7-8-9-10-11-15-19-16-17-13-12-14-18-16/h2-15H2,1H3,(H,17,18)
Standard InChI Key: ROBAABQWNXSTDZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 284.51 | Molecular Weight (Monoisotopic): 284.2286 | AlogP: 4.99 | #Rotatable Bonds: 11 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.35 | CX LogP: 5.58 | CX LogD: 3.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: -0.36 |
| 1. Uko NE, Güner OF, Barnett LMA, Matesic DF, Bowen JP.. (2018) Discovery and biological activity of computer-assisted drug designed Akt pathway inhibitors., 28 (19): [PMID:30143420] [10.1016/j.bmcl.2018.08.006] |
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