SID49720583

ID: ALA1525347

Chembl Id: CHEMBL1525347

PubChem CID: 24791318

Max Phase: Preclinical

Molecular Formula: C22H28N6O

Molecular Weight: 392.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1

Standard InChI:  InChI=1S/C22H28N6O/c1-2-27-17-19(15-24-27)16-26-12-9-20(10-13-26)28-21(8-11-23-28)25-22(29)14-18-6-4-3-5-7-18/h3-8,11,15,17,20H,2,9-10,12-14,16H2,1H3,(H,25,29)

Standard InChI Key:  YPTJTPYJCCXNCC-UHFFFAOYSA-N

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Streptococcus (3973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus sp. 'group A' (3417 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ska Streptokinase A (5805 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 392.51Molecular Weight (Monoisotopic): 392.2325AlogP: 3.12#Rotatable Bonds: 7
Polar Surface Area: 67.98Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.04CX Basic pKa: 7.58CX LogP: 2.10CX LogD: 1.70
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.67Np Likeness Score: -2.35

References

1. PubChem BioAssay data set, 

Source

Source(1):