ID: ALA3940581

Max Phase: Preclinical

Molecular Formula: C28H28FN5O2

Molecular Weight: 485.56

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(Cc5ccccc5F)(NC=O)C4)cc23)ccn1

Standard InChI:  InChI=1S/C28H28FN5O2/c1-18-13-19(10-12-30-18)26-23-14-20(8-9-25(23)33-34-26)27(36)32-22-6-4-11-28(16-22,31-17-35)15-21-5-2-3-7-24(21)29/h2-3,5,7-10,12-14,17,22H,4,6,11,15-16H2,1H3,(H,31,35)(H,32,36)(H,33,34)

Standard InChI Key:  IWBSYGDPQAGWOS-UHFFFAOYSA-N

Associated Targets(non-human)

Mapk1 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: 485.56Molecular Weight (Monoisotopic): 485.2227AlogP: 4.47#Rotatable Bonds: 7
Polar Surface Area: 99.77Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.21CX Basic pKa: 4.37CX LogP: 3.40CX LogD: 3.40
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.34Np Likeness Score: -0.88

References

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

Source

Source(1):