| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4299210
Max Phase: Preclinical
Molecular Formula: C27H46N10O6S2
Molecular Weight: 569.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1C[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/C21H31N9O6S2.C6H15N/c22-19-16-20(24-8-23-19)30(9-25-16)12-5-10(17(32)18(12)33)6-26-38(35,36)29-14(31)4-2-1-3-13-15-11(7-37-13)27-21(34)28-15;1-4-7(5-2)6-3/h8-13,15,17-18,26,32-33H,1-7H2,(H,29,31)(H2,22,23,24)(H2,27,28,34);4-6H2,1-3H3/t10-,11+,12-,13+,15+,17-,18+;/m1./s1
Standard InChI Key: YJVJRAXZVOJUMD-UTMHFTRDSA-N
Associated Targets(non-human)
Biotin--acetyl-CoA-carboxylase ligase 26 Activities
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 |
|---|
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: 569.67 | Molecular Weight (Monoisotopic): 569.1839 | AlogP: -1.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 226.48 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 4.78 | CX LogP: -3.22 | CX LogD: -3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: 0.02 |
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):