ID: ALA1315516

Max Phase: Preclinical

Molecular Formula: C9H15N5O3

Molecular Weight: 241.25

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1

Standard InChI:  InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m0/s1

Standard InChI Key:  FNKQXYHWGSIFBK-FKZODXBYSA-N

Associated Targets(Human)

Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Caspase-7 3146 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2C9 32119 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2C19 29246 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 3A4 53859 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 1A2 26471 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2D6 33882 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Os06g0676700 protein 12 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 241.25Molecular Weight (Monoisotopic): 241.1175AlogP: -1.70#Rotatable Bonds: 2
Polar Surface Area: 136.29Molecular Species: NEUTRALHBA: 7HBD: 6
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 7#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.82CX Basic pKa: CX LogP: -2.32CX LogD: -2.44
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.36Np Likeness Score: 1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):