SID858571

ID: ALA1367990

Chembl Id: CHEMBL1367990

PubChem CID: 1597113

Max Phase: Preclinical

Molecular Formula: C19H25N5O4

Molecular Weight: 387.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCN3CCNCC3)C2=O)cc1

Standard InChI:  InChI=1S/C19H25N5O4/c1-2-28-15-5-3-14(4-6-15)24-18(26)16(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,20-21H,2,7-12H2,1H3,(H,22,25,27)/b16-13+

Standard InChI Key:  NNGDVPPVNJXULQ-DTQAZKPQSA-N

Associated Targets(Human)

YWHAG Tchem 14-3-3 protein gamma (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 387.44Molecular Weight (Monoisotopic): 387.1907AlogP: 0.05#Rotatable Bonds: 7
Polar Surface Area: 103.01Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 6.54CX Basic pKa: 9.23CX LogP: -2.06CX LogD: -2.10
Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.35Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):