ID: ALA157528

Max Phase: Preclinical

Molecular Formula: C25H24N4O3

Molecular Weight: 428.49

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C)CCCn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5[nH]c4c21)C(=O)NC3

Standard InChI:  InChI=1S/C25H24N4O3/c1-28(2)8-3-9-29-19-7-5-14(31)11-16(19)20-17-12-26-25(32)22(17)21-15-10-13(30)4-6-18(15)27-23(21)24(20)29/h4-7,10-11,27,30-31H,3,8-9,12H2,1-2H3,(H,26,32)

Standard InChI Key:  DHQLGAWFRCPBAU-UHFFFAOYSA-N

Associated Targets(Human)

Myosin light chain kinase, smooth muscle 1267 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Protein kinase C (PKC) 359 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

cGMP-dependent protein kinase 1 alpha 35 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase BLK 38 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: 428.49Molecular Weight (Monoisotopic): 428.1848AlogP: 4.04#Rotatable Bonds: 4
Polar Surface Area: 93.52Molecular Species: BASEHBA: 5HBD: 4
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.92CX Basic pKa: 9.94CX LogP: 1.71CX LogD: 0.55
Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.35Np Likeness Score: 0.18

References

1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C.  (1995)  Novel indolocarbazole protein kinase c inhibitors with improved biochemical and physicochemical properties,  (1): [10.1016/0960-894X(94)00458-R]

Source