ID: ALA4114589

Max Phase: Preclinical

Molecular Formula: C27H26N6O3

Molecular Weight: 482.54

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(N[C@@H]1CCC[C@](O)(Cn2ccccc2=O)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1

Standard InChI:  InChI=1S/C27H26N6O3/c34-24-5-1-2-12-33(24)17-27(36)10-3-4-20(15-27)29-26(35)18-6-8-22-21(14-18)25(31-30-22)19-7-9-23-28-11-13-32(23)16-19/h1-2,5-9,11-14,16,20,36H,3-4,10,15,17H2,(H,29,35)(H,30,31)/t20-,27-/m1/s1

Standard InChI Key:  KPFCESVPWWPWMJ-NFQMXDRXSA-N

Associated Targets(non-human)

MAP kinase ERK2 650 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: 482.54Molecular Weight (Monoisotopic): 482.2066AlogP: 3.14#Rotatable Bonds: 5
Polar Surface Area: 117.31Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.05CX Basic pKa: 6.04CX LogP: 1.52CX LogD: 1.51
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.36Np Likeness Score: -1.19

References

1.  (2016)  Indazole derivatives useful as ERK inhibitors, 

Source

Source(1):