SID49731856

ID: ALA1497367

Chembl Id: CHEMBL1497367

Cas Number: 606953-12-2

PubChem CID: 1393058

Max Phase: Preclinical

Molecular Formula: C25H26N4O3S

Molecular Weight: 462.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1

Standard InChI:  InChI=1S/C25H26N4O3S/c1-16-10-12-19(13-11-16)33(31,32)21-15-20-24(29(22(21)26)18-8-4-3-5-9-18)27-23-17(2)7-6-14-28(23)25(20)30/h6-7,10-15,18,26H,3-5,8-9H2,1-2H3

Standard InChI Key:  FVJXDTBNSYDNFS-UHFFFAOYSA-N

Associated Targets(Human)

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KPNA2 Tbio Importin subunit alpha-2 (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

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: 462.58Molecular Weight (Monoisotopic): 462.1726AlogP: 4.08#Rotatable Bonds: 3
Polar Surface Area: 97.29Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.58CX LogP: 4.15CX LogD: 4.15
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 

Source

Source(1):