| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4299211
Max Phase: Preclinical
Molecular Formula: C26H43N13O6S2
Molecular Weight: 596.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C20H28N12O6S2.C6H15N/c21-17-15-18(24-7-23-17)32(8-25-15)19-14(29-31-22)16(34)10(38-19)5-26-40(36,37)30-12(33)4-2-1-3-11-13-9(6-39-11)27-20(35)28-13;1-4-7(5-2)6-3/h7-11,13-14,16,19,26,34H,1-6H2,(H,30,33)(H2,21,23,24)(H2,27,28,35);4-6H2,1-3H3/t9-,10+,11-,13-,14+,16+,19+;/m0./s1
Standard InChI Key: CQNJLEJAKSCPCP-NBBPIPAYSA-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: 596.66 | Molecular Weight (Monoisotopic): 596.1696 | AlogP: -0.98 | #Rotatable Bonds: 11 |
| Polar Surface Area: 264.24 | Molecular Species: ACID | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.45 | CX Basic pKa: 4.99 | CX LogP: -4.02 | CX LogD: -3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.06 | Np Likeness Score: 0.09 |
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):