ID: ALA60183
Chembl Id: CHEMBL60183
PubChem CID: 44303163
Max Phase: Preclinical
Molecular Formula: C23H30N2O3S2
Molecular Weight: 446.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2cccs2)C(=O)Nc2ccccc2)CC1
Standard InChI: InChI=1S/C23H30N2O3S2/c1-2-28-18-10-12-23(16-29,13-11-18)22(27)25-20(15-19-9-6-14-30-19)21(26)24-17-7-4-3-5-8-17/h3-9,14,18,20,29H,2,10-13,15-16H2,1H3,(H,24,26)(H,25,27)/t18-,20-,23+/m0/s1
Standard InChI Key: YIYARPRQBQBDKN-GREBRCKQSA-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: 446.64 | Molecular Weight (Monoisotopic): 446.1698 | AlogP: 4.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.06 | CX Basic pKa: ┄ | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.95 |
| 1. Fink CA, Carlson JE, Boehm C, McTaggart P, Qiao Y, Doughty J, Ganu V, Melton R, Goldberg R.. (1999) Design and synthesis of thiol containing inhibitors of matrix metalloproteinases., 9 (2): [PMID:10021927] [10.1016/s0960-894x(98)00716-1] |
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