SID4247441

ID: ALA1446100

Chembl Id: CHEMBL1446100

PubChem CID: 3241653

Max Phase: Preclinical

Molecular Formula: C11H11N3O4S

Molecular Weight: 281.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nnc(NC(=O)C2C3C=CC(O3)C2C(=O)O)s1

Standard InChI:  InChI=1S/C11H11N3O4S/c1-4-13-14-11(19-4)12-9(15)7-5-2-3-6(18-5)8(7)10(16)17/h2-3,5-8H,1H3,(H,16,17)(H,12,14,15)

Standard InChI Key:  NQNCLYCHYSUUSL-UHFFFAOYSA-N

Associated Targets(Human)

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPP1CA Tchem Serine/threonine protein phosphatase PP1-alpha catalytic subunit (133 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPP5C Serine/threonine-protein phosphatase (127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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

Calculated Properties

Molecular Weight: 281.29Molecular Weight (Monoisotopic): 281.0470AlogP: 0.44#Rotatable Bonds: 3
Polar Surface Area: 101.41Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.72CX Basic pKa: 0.05CX LogP: -0.22CX LogD: -4.05
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.78Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

Source

Source(1):