ID: ALA5190402

Max Phase: Preclinical

Molecular Formula: C33H41N5

Molecular Weight: 507.73

Associated Items:

Representations

Canonical SMILES:  CN(C)CCCNCc1ccc2cc3c(ccc4nc5ccc(CNCCCN(C)C)cc5cc43)cc2c1

Standard InChI:  InChI=1S/C33H41N5/c1-37(2)15-5-13-34-22-24-7-9-26-20-30-27(19-28(26)17-24)10-12-33-31(30)21-29-18-25(8-11-32(29)36-33)23-35-14-6-16-38(3)4/h7-12,17-21,34-35H,5-6,13-16,22-23H2,1-4H3

Standard InChI Key:  SMDARYIOFSTRKL-UHFFFAOYSA-N

Associated Targets(Human)

CDK2/Cyclin A2 2260 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 507.73Molecular Weight (Monoisotopic): 507.3362AlogP: 5.78#Rotatable Bonds: 12
Polar Surface Area: 43.43Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.95CX LogP: 4.76CX LogD: -0.09
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.13Np Likeness Score: -0.39

References

1. Xie Z, Hou S, Yang X, Duan Y, Han J, Wang Q, Liao C..  (2022)  Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts.,  65  (9.0): [PMID:35235745] [10.1021/acs.jmedchem.1c02190]

Source