ID: ALA4281901

Max Phase: Preclinical

Molecular Formula: C18H15N3O9S

Molecular Weight: 449.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(OC(=O)CCO[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C18H15N3O9S/c22-16(11-20-18(24)14-3-1-2-4-15(14)31(20,27)28)19-12-5-7-13(8-6-12)30-17(23)9-10-29-21(25)26/h1-8H,9-11H2,(H,19,22)

Standard InChI Key:  ARUZCDMXRQVPMH-UHFFFAOYSA-N

Associated Targets(Human)

HepaRG 129 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 3A4 53859 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2E1 2174 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2D6 33882 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus 284745 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: 449.40Molecular Weight (Monoisotopic): 449.0529AlogP: 0.97#Rotatable Bonds: 8
Polar Surface Area: 162.22Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 0HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.82CX Basic pKa: CX LogP: 1.31CX LogD: 1.31
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.27Np Likeness Score: -1.60

References

1. Das M, Bhattacharjee S, Fronczek FR, Bazan NG, Trudell ML..  (2018)  Synthesis, hepatotoxic evaluation and antipyretic activity of nitrate ester analogs of the acetaminophen derivative SCP-1.,  28  (23-24): [PMID:30327145] [10.1016/j.bmcl.2018.09.020]

Source