SID24414171

ID: ALA1561654

Chembl Id: CHEMBL1561654

Cas Number: 866589-38-0

PubChem CID: 16033858

Max Phase: Preclinical

Molecular Formula: C24H20N4O2S2

Molecular Weight: 460.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccccc2)CS4)c1

Standard InChI:  InChI=1S/C24H20N4O2S2/c1-13-9-14(2)11-17(10-13)25-21(29)20-15(3)19-22(32-20)26-24-28(23(19)30)27-18(12-31-24)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,25,29)

Standard InChI Key:  AXIAKNLNKJUQSM-UHFFFAOYSA-N

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pla2g10 Group X secretory phospholipase A2 (43 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: 460.58Molecular Weight (Monoisotopic): 460.1028AlogP: 4.99#Rotatable Bonds: 3
Polar Surface Area: 76.35Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.58CX Basic pKa: CX LogP: 6.23CX LogD: 6.23
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.44Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

Source

Source(1):