ID: ALA1221827
Chembl Id: CHEMBL1221827
Cas Number: 16217-56-4
PubChem CID: 7021818
Max Phase: Preclinical
Molecular Formula: C11H23N3O2S
Molecular Weight: 261.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(N)=O
Standard InChI: InChI=1S/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9-/m0/s1
Standard InChI Key: FMHTVEOMIPKKJG-IUCAKERBSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 261.39 | Molecular Weight (Monoisotopic): 261.1511 | AlogP: 0.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.88 | CX Basic pKa: 8.13 | CX LogP: -0.02 | CX LogD: -0.82 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: -0.29 |
| 1. Van Zeebroeck G, Bonini BM, Versele M, Thevelein JM.. (2009) Transport and signaling via the amino acid binding site of the yeast Gap1 amino acid transceptor., 5 (1): [PMID:19060912] [10.1038/nchembio.132] |
| 2. Misu R, Oishi S, Yamada A, Yamamura T, Matsuda F, Yamamoto K, Noguchi T, Ohno H, Okamura H, Ohkura S, Fujii N.. (2014) Development of novel neurokinin 3 receptor (NK3R) selective agonists with resistance to proteolytic degradation., 57 (20): [PMID:25247671] [10.1021/jm500771w] |
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