ID: ALA5092259

Max Phase: Preclinical

Molecular Formula: C19H19N7O2

Molecular Weight: 377.41

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CNc1nc(Nc2ccc(N3CCCC3=O)cc2OC)nc2[nH]cc(C#N)c12

Standard InChI:  InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)

Standard InChI Key:  MOBTUTZGYGGLCO-UHFFFAOYSA-N

Associated Targets(Human)

Dual specificity protein kinase TTK 2978 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDA-MB-231 73002 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 377.41Molecular Weight (Monoisotopic): 377.1600AlogP: 2.75#Rotatable Bonds: 5
Polar Surface Area: 118.96Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.01CX Basic pKa: 4.37CX LogP: 1.73CX LogD: 1.73
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.63Np Likeness Score: -1.39

References

1. Lee Y, Kim H, Kim H, Cho HY, Jee JG, Seo KA, Son JB, Ko E, Choi HG, Kim ND, Kim I..  (2021)  X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.,  64  (10.0): [PMID:33942608] [10.1021/acs.jmedchem.1c00542]

Source