| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4299216
Max Phase: Preclinical
Molecular Formula: C24H42N10O5S2
Molecular Weight: 513.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2COCCNS(=O)(=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
Standard InChI: InChI=1S/C18H27N9O5S2.C6H15N/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14;1-4-7(5-2)6-3/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29);4-6H2,1-3H3/t11-,12-,14-;/m0./s1
Standard InChI Key: HQYBZLSGRWPAIS-RGESYUBESA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
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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Mycobacterium tuberculosis 203094 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: 513.61 | Molecular Weight (Monoisotopic): 513.1577 | AlogP: -0.94 | #Rotatable Bonds: 12 |
| Polar Surface Area: 195.25 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 5.02 | CX LogP: -2.14 | CX LogD: -2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -0.77 |
References
| 1. 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] |
Source
Source(1):