ID: ALA5208732

Max Phase: Preclinical

Molecular Formula: C22H14F3N5O3S

Molecular Weight: 485.45

Associated Items:

Representations

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

Associated Targets(non-human)

Mycolicibacterium vaccae 371 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 485.45Molecular Weight (Monoisotopic): 485.0769AlogP: 4.60#Rotatable Bonds: 3
Polar Surface Area: 102.12Molecular Species: NEUTRALHBA: 8HBD: 0
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.10CX LogP: 5.23CX LogD: 5.23
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.31Np Likeness Score: -1.69

References

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