ID: ALA557770
Chembl Id: CHEMBL557770
PubChem CID: 10448504
Max Phase: Preclinical
Molecular Formula: C15H11NO5S
Molecular Weight: 317.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(=O)CC(=O)c1ccc(NC(=O)c2ccccc2)s1
Standard InChI: InChI=1S/C15H11NO5S/c17-10(8-11(18)15(20)21)12-6-7-13(22-12)16-14(19)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,19)(H,20,21)
Standard InChI Key: PGJTVOPRVYITGY-UHFFFAOYSA-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: 317.32 | Molecular Weight (Monoisotopic): 317.0358 | AlogP: 2.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.54 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.12 | CX Basic pKa: ┄ | CX LogP: 2.88 | CX LogD: -0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -0.80 |
| 1. Kirschberg TA, Balakrishnan M, Squires NH, Barnes T, Brendza KM, Chen X, Eisenberg EJ, Jin W, Kutty N, Leavitt S, Liclican A, Liu Q, Liu X, Mak J, Perry JK, Wang M, Watkins WJ, Lansdon EB.. (2009) RNase H active site inhibitors of human immunodeficiency virus type 1 reverse transcriptase: design, biochemical activity, and structural information., 52 (19): [PMID:19791799] [10.1021/jm900597q] |
| 2. Costi R, Métifiot M, Esposito F, Cuzzucoli Crucitti G, Pescatori L, Messore A, Scipione L, Tortorella S, Zinzula L, Novellino E, Pommier Y, Tramontano E, Marchand C, Di Santo R.. (2013) 6-(1-Benzyl-1H-pyrrol-2-yl)-2,4-dioxo-5-hexenoic acids as dual inhibitors of recombinant HIV-1 integrase and ribonuclease H, synthesized by a parallel synthesis approach., 56 (21): [PMID:24124919] [10.1021/jm401040b] |
| 3. Cuzzucoli Crucitti G, Métifiot M, Pescatori L, Messore A, Madia VN, Pupo G, Saccoliti F, Scipione L, Tortorella S, Esposito F, Corona A, Cadeddu M, Marchand C, Pommier Y, Tramontano E, Costi R, Di Santo R.. (2015) Structure-activity relationship of pyrrolyl diketo acid derivatives as dual inhibitors of HIV-1 integrase and reverse transcriptase ribonuclease H domain., 58 (4): [PMID:25629256] [10.1021/jm501799k] |
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