ID: ALA1689069
Chembl Id: CHEMBL1689069
Cas Number: 82219-78-1
PubChem CID: 6336505
Max Phase: Phase
Molecular Formula: C16H15N7O5S4
Molecular Weight: 513.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1
Standard InChI: InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1
Standard InChI Key: CXHKZHZLDMQGFF-ZSDSSEDPSA-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: Yes | 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: 513.61 | Molecular Weight (Monoisotopic): 513.0018 | AlogP: 0.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 172.99 | Molecular Species: ACID | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.43 | CX Basic pKa: 3.35 | CX LogP: -0.48 | CX LogD: -2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: -0.56 |
| 1. Shimizu-Ibuka A, Oishi M, Yamada S, Ishii Y, Mura K, Sakai H, Matsuzawa H.. (2011) Roles of residues Cys69, Asn104, Phe160, Gly232, Ser237, and Asp240 in extended-spectrum beta-lactamase Toho-1., 55 (1): [PMID:21078949] [10.1128/aac.00098-10] |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 3. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R.. (2004) [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs]., 28 (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2] |
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