ID: ALA91545
Chembl Id: CHEMBL91545
PubChem CID: 44323646
Max Phase: Preclinical
Molecular Formula: C10H12O2S
Molecular Weight: 196.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H](CS)Cc1ccccc1
Standard InChI: InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m0/s1
Standard InChI Key: ZUEBVBPVXLQMQR-VIFPVBQESA-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 |
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| Molecular Weight: 196.27 | Molecular Weight (Monoisotopic): 196.0558 | AlogP: 1.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.63 | CX Basic pKa: ┄ | CX LogP: 2.57 | CX LogD: -0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.72 | Np Likeness Score: 0.11 |
| 1. Kim DH, Kim YJ. (1993) Synthesis and inhibitory activity of optically active 2-benzyl-3-mercaptopropanoic acid against carboxypeptidase A, 3 (12): [10.1016/S0960-894X(01)80741-1] |
| 2. 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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