ID: ALA1341978

Max Phase: Preclinical

Molecular Formula: C25H34N4O4S

Molecular Weight: 486.64

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1

Standard InChI:  InChI=1S/C25H34N4O4S/c30-23(18-19-6-2-1-3-7-19)28-16-12-21(13-17-28)25-26-24(27-33-25)20-8-10-22(11-9-20)34(31,32)29-14-4-5-15-29/h8-11,19,21H,1-7,12-18H2

Standard InChI Key:  NLFNWEYWUMEBOV-UHFFFAOYSA-N

Associated Targets(Human)

Prelamin-A/C 36751 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Huntingtin 19182 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Survival motor neuron protein 34246 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Microtubule-associated protein tau 95507 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aldehyde dehydrogenase 1A1 77053 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neuropeptide S receptor 15785 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

DNA polymerase beta 23632 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ATPase family AAA domain-containing protein 5 122566 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2C9 32119 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 1A2 26471 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 3A4 53859 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2C19 29246 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2D6 33882 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEK293 82097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Geminin 128009 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ataxin-2 54410 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nuclear receptor ROR-gamma 89407 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasmodium falciparum 966862 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pseudomonas aeruginosa 123386 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Francisella tularensis subsp. tularensis SCHU S4 16 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus anthracis 2936 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Enoyl-[acyl-carrier-protein] reductase [NADH] 33 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 486.64Molecular Weight (Monoisotopic): 486.2301AlogP: 4.20#Rotatable Bonds: 6
Polar Surface Area: 96.61Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.78CX LogD: 3.78
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.61Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 
2. Hu X, Compton JR, Abdulhameed MD, Marchand CL, Robertson KL, Leary DH, Jadhav A, Hershfield JR, Wallqvist A, Friedlander AM, Legler PM..  (2013)  3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening.,  56  (13): [PMID:23815100] [10.1021/jm4001242]