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ID: ALA2419970
Max Phase: Preclinical
Molecular Formula: C20H23N5O3S
Molecular Weight: 413.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2c(=O)n(CCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)sc2n1
Standard InChI: InChI=1S/C20H23N5O3S/c1-14-13-15(2)21-19-18(14)20(26)24(29-19)12-9-22-7-10-23(11-8-22)16-3-5-17(6-4-16)25(27)28/h3-6,13H,7-12H2,1-2H3
Standard InChI Key: PGVZUMVHMBWIHQ-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium fortuitum 1335 Activities
Mycobacterium tuberculosis 203094 Activities
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Cutibacterium acnes 887 Activities
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Mycobacterium avium 4587 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: 413.50 | Molecular Weight (Monoisotopic): 413.1522 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.41 | CX LogP: 3.30 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.65 |
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):