| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4299218
Max Phase: Preclinical
Molecular Formula: C27H45N9O8S2
Molecular Weight: 586.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.C[C@@]1(O)[C@H](O)[C@@H](COS(=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/C21H30N8O8S2.C6H15N/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14;1-4-7(5-2)6-3/h8-12,14,16,19,31,33H,2-7H2,1H3,(H,28,30)(H2,22,23,24)(H2,26,27,32);4-6H2,1-3H3/t10-,11+,12-,14-,16+,19+,21+;/m0./s1
Standard InChI Key: WHDYVVLMXPIFMJ-ZBLFTYSOSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 586.65 | Molecular Weight (Monoisotopic): 586.1628 | AlogP: -1.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 232.91 | Molecular Species: ACID | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.05 | CX Basic pKa: 4.92 | CX LogP: -2.98 | CX LogD: -2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.38 |
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):