ID: ALA102508
Chembl Id: CHEMBL102508
PubChem CID: 9998280
Max Phase: Preclinical
Molecular Formula: C16H26N4O3S
Molecular Weight: 354.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@]1(NC(=O)[C@@H]2CCCN2)C[C@H]2SC[C@H](C(N)=O)N2C1=O
Standard InChI: InChI=1S/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/t10-,11+,12+,16+/m0/s1
Standard InChI Key: KHPHYWSZYWQXRD-XSUJLISDSA-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: 354.48 | Molecular Weight (Monoisotopic): 354.1726 | AlogP: -0.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.53 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.31 | CX Basic pKa: 9.50 | CX LogP: -0.12 | CX LogD: -2.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.02 |
| 1. Khalil EM, Pradhan A, Ojala WH, Gleason WB, Mishra RK, Johnson RL.. (1999) Synthesis and dopamine receptor modulating activity of substituted bicyclic thiazolidine lactam peptidomimetics of L-prolyl-L-leucyl-glycinamide., 42 (15): [PMID:10425107] [10.1021/jm990140n] |
| 2. Dolbeare K, Pontoriero GF, Gupta SK, Mishra RK, Johnson RL.. (2003) Synthesis and dopamine receptor modulating activity of 3-substituted gamma-lactam peptidomimetics of L-prolyl-L-leucyl-glycinamide., 46 (5): [PMID:12593653] [10.1021/jm020441o] |
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