| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4299219
Max Phase: Preclinical
Molecular Formula: C26H44N10O6S2
Molecular Weight: 555.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CNC[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O1
Standard InChI: InChI=1S/C20H29N9O6S2.C6H15N/c21-18-17-19(24-9-23-18)29(10-25-17)15-6-22-5-11(35-15)7-34-37(32,33)28-14(30)4-2-1-3-13-16-12(8-36-13)26-20(31)27-16;1-4-7(5-2)6-3/h9-13,15-16,22H,1-8H2,(H,28,30)(H2,21,23,24)(H2,26,27,31);4-6H2,1-3H3/t11-,12-,13-,15+,16-;/m0./s1
Standard InChI Key: JGPFZNDJFLBZIL-SAUYLLLNSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Biotin--acetyl-CoA-carboxylase ligase 26 Activities
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Mycobacterium tuberculosis 203094 Activities
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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: 555.64 | Molecular Weight (Monoisotopic): 555.1682 | AlogP: -1.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 204.48 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.02 | CX Basic pKa: 7.76 | CX LogP: -2.27 | CX LogD: -2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: -0.08 |
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):