Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208732
Max Phase: Preclinical
Molecular Formula: C22H14F3N5O3S
Molecular Weight: 485.45
Associated Items:
ID: ALA5208732
Max Phase: Preclinical
Molecular Formula: C22H14F3N5O3S
Molecular Weight: 485.45
Associated Items:
Canonical SMILES: O=c1nc(N2CCc3nc(-c4ccccc4)ncc3C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C22H14F3N5O3S/c23-22(24,25)14-8-15-18(17(9-14)30(32)33)34-21(28-20(15)31)29-7-6-16-13(11-29)10-26-19(27-16)12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
Standard InChI Key: HCGNJFIXTGQBFG-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 485.45 | Molecular Weight (Monoisotopic): 485.0769 | AlogP: 4.60 | #Rotatable Bonds: 3 |
Polar Surface Area: 102.12 | 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: 1.10 | CX LogP: 5.23 | CX LogD: 5.23 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.69 |
1. Schieferdecker S, Bernal FA, Wojtas KP, Keiff F, Li Y, Dahse HM, Kloss F.. (2022) Development of Predictive Classification Models for Whole Cell Antimycobacterial Activity of Benzothiazinones., 65 (9.0): [PMID:35502994] [10.1021/acs.jmedchem.2c00098] |
Source(1):