| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3140272
Max Phase: Preclinical
Molecular Formula: C20H29N9O7S2
Molecular Weight: 571.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H29N9O7S2/c21-17-14-18(23-7-22-17)29(8-24-14)19-16(32)15(31)10(36-19)5-25-38(34,35)28-12(30)4-2-1-3-11-13-9(6-37-11)26-20(33)27-13/h7-11,13,15-16,19,25,31-32H,1-6H2,(H,28,30)(H2,21,22,23)(H2,26,27,33)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
Standard InChI Key: RSZBCKJLQVSFKT-RHCAYAJFSA-N
Associated Targets(Human)
HepG2 196354 Activities
Histidine triad nucleotide-binding protein 1 104 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Biotin--acetyl-CoA-carboxylase ligase 26 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 571.64 | Molecular Weight (Monoisotopic): 571.1631 | AlogP: -2.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 235.71 | Molecular Species: ACID | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 4.99 | CX LogP: -3.28 | CX LogD: -3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.12 | Np Likeness Score: 0.12 |
References
| 1. Tieu W, Polyak SW, Paparella AS, Yap MY, Soares da Costa TP, Ng B, Wang G, Lumb R, Bell JM, Turnidge JD, Wilce MC, Booker GW, Abell AD.. (2015) Improved Synthesis of Biotinol-5'-AMP: Implications for Antibacterial Discovery., 6 (2): [PMID:25699152] [10.1021/ml500475n] |
| 2. Bockman MR, Kalinda AS, Petrelli R, De la Mora-Rey T, Tiwari D, Liu F, Dawadi S, Nandakumar M, Rhee KY, Schnappinger D, Finzel BC, Aldrich CC.. (2015) Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors., 58 (18): [PMID:26299766] [10.1021/acs.jmedchem.5b00719] |
| 3. Shah R, Strom A, Zhou A, Maize KM, Finzel BC, Wagner CR.. (2016) Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1., 7 (8): [PMID:27563403] [10.1021/acsmedchemlett.6b00169] |
| 4. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(2):