ID: ALA4212714

Max Phase: Preclinical

Molecular Formula: C25H22N6O2

Molecular Weight: 438.49

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4OC4CC4)n3)cc21

Standard InChI:  InChI=1S/C25H22N6O2/c1-25(14-32)13-29-23-17(12-27)9-16(10-19(23)25)20-6-7-28-24(30-20)31-21-8-15(11-26)2-5-22(21)33-18-3-4-18/h2,5-10,18,29,32H,3-4,13-14H2,1H3,(H,28,30,31)/t25-/m1/s1

Standard InChI Key:  FUZOISPBFQGDJS-RUZDIDTESA-N

Associated Targets(Human)

JJN-3 67 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

KMS-12-BM 62 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mitogen-activated protein kinase kinase kinase 14 1412 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

Properties

Molecular Weight: 438.49Molecular Weight (Monoisotopic): 438.1804AlogP: 3.85#Rotatable Bonds: 6
Polar Surface Area: 126.88Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.56CX Basic pKa: 2.09CX LogP: 3.20CX LogD: 3.20
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.53Np Likeness Score: -0.45

References

1. Kargbo RB..  (2017)  New Substituted Cyanoindoline Derivatives as MAP3K14 Kinase Inhibitors for the Treatment of Cancer and Autoimmune Disorders.,  (9): [PMID:28947934] [10.1021/acsmedchemlett.7b00330]

Source