N-(2-Fluoro-5-((2-(4-methylpiperazin-1-yl)benzyl)carbamoyl)-phenyl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA3971140

Chembl Id: CHEMBL3971140

PubChem CID: 134153891

Max Phase: Preclinical

Molecular Formula: C27H27FN6O2

Molecular Weight: 486.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4ccccn34)c2)CC1

Standard InChI:  InChI=1S/C27H27FN6O2/c1-32-12-14-33(15-13-32)23-7-3-2-6-20(23)17-30-26(35)19-9-10-21(28)22(16-19)31-27(36)24-18-29-25-8-4-5-11-34(24)25/h2-11,16,18H,12-15,17H2,1H3,(H,30,35)(H,31,36)

Standard InChI Key:  WINHBLFFLLUAFT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3971140

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Associated Targets(Human)

PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pdgfrb Platelet-derived growth factor receptor beta (40 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

Calculated Properties

Molecular Weight: 486.55Molecular Weight (Monoisotopic): 486.2180AlogP: 3.41#Rotatable Bonds: 6
Polar Surface Area: 81.98Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.85CX Basic pKa: 7.78CX LogP: 2.67CX LogD: 2.14
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.44Np Likeness Score: -2.13

References

1. Shaw DE, Baig F, Bruce I, Chamoin S, Collingwood SP, Cross S, Dayal S, Drückes P, Furet P, Furminger V, Haggart D, Hussey M, Konstantinova I, Loren JC, Molteni V, Roberts S, Reilly J, Saunders AM, Stringer R, Sviridenko L, Thomas M, Thomson CG, Tomlins C, Wen B, Yeh V, Pearce AC..  (2016)  Optimization of Platelet-Derived Growth Factor Receptor (PDGFR) Inhibitors for Duration of Action, as an Inhaled Therapy for Lung Remodeling in Pulmonary Arterial Hypertension.,  59  (17): [PMID:27502700] [10.1021/acs.jmedchem.6b00703]

Source