ID: ALA117460
Chembl Id: CHEMBL117460
PubChem CID: 10651288
Max Phase: Preclinical
Molecular Formula: C23H40N8O9S
Molecular Weight: 604.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)CCC(N)=O
Standard InChI: InChI=1S/C23H40N8O9S/c1-11(28-22(39)15(29-13(3)33)5-7-18(25)35)20(37)26-8-19(36)27-12(2)21(38)31-16(9-32)23(40)30-14(10-41)4-6-17(24)34/h11-12,14-16,32,41H,4-10H2,1-3H3,(H2,24,34)(H2,25,35)(H,26,37)(H,27,36)(H,28,39)(H,29,33)(H,30,40)(H,31,38)/t11-,12-,14-,15-,16-/m0/s1
Standard InChI Key: ZNQPADWPUUQNTD-OSZUESSQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 604.69 | Molecular Weight (Monoisotopic): 604.2639 | AlogP: -4.96 | #Rotatable Bonds: 19 |
| Polar Surface Area: 281.01 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.03 | CX Basic pKa: ┄ | CX LogP: -6.60 | CX LogD: -6.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 41 | QED Weighted: 0.06 | Np Likeness Score: -0.07 |
| 1. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC.. (1998) Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain., 41 (18): [PMID:9719598] [10.1021/jm981015z] |
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