| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2419961
Max Phase: Preclinical
Molecular Formula: C27H29N5O4S2
Molecular Weight: 551.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(Cn2sc3nc(C)cc(C)c3c2=O)Cn2sc3nc(C)cc(C)c3c2=O)cc1OC
Standard InChI: InChI=1S/C27H29N5O4S2/c1-15-9-17(3)28-24-22(15)26(33)31(37-24)13-30(12-19-7-8-20(35-5)21(11-19)36-6)14-32-27(34)23-16(2)10-18(4)29-25(23)38-32/h7-11H,12-14H2,1-6H3
Standard InChI Key: HGXCQVBAIKGGAL-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium fortuitum 1335 Activities
Cutibacterium acnes 887 Activities
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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: 551.69 | Molecular Weight (Monoisotopic): 551.1661 | AlogP: 4.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.48 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.08 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -0.70 |
References
| 1. Malinka W, Swiątek P, Sliwińska M, Szponar B, Gamian A, Karczmarzyk Z, Fruziński A.. (2013) Synthesis of novel isothiazolopyridines and their in vitro evaluation against Mycobacterium and Propionibacterium acnes., 21 (17): [PMID:23850103] [10.1016/j.bmc.2013.06.027] |
Source
Source(1):