| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4299221
Max Phase: Preclinical
Molecular Formula: C27H46N10O4S2
Molecular Weight: 537.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1
Standard InChI: InChI=1S/C21H31N9O4S2.C6H15N/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17;1-4-7(5-2)6-3/h10-15,17,26H,1-9H2,(H,29,31)(H2,22,23,24)(H2,27,28,32);4-6H2,1-3H3/t12-,13+,14+,15+,17+;/m1./s1
Standard InChI Key: ZNTHHTRDKXRHQE-LIQRJVTDSA-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 |
|---|
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: 537.67 | Molecular Weight (Monoisotopic): 537.1940 | AlogP: 0.43 | #Rotatable Bonds: 10 |
| Polar Surface Area: 186.02 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 4.84 | CX LogP: -1.14 | CX LogD: -1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -0.39 |
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):