N-(2-Fluoro-5-((2-(4-methylpiperazin-1-yl)benzyl)carbamoyl)-phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA3913766

Chembl Id: CHEMBL3913766

PubChem CID: 71283574

Max Phase: Preclinical

Molecular Formula: C31H31FN8O2

Molecular Weight: 566.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4cc(-c5cnn(C)c5)ccn34)c2)CC1

Standard InChI:  InChI=1S/C31H31FN8O2/c1-37-11-13-39(14-12-37)27-6-4-3-5-23(27)17-34-30(41)22-7-8-25(32)26(15-22)36-31(42)28-19-33-29-16-21(9-10-40(28)29)24-18-35-38(2)20-24/h3-10,15-16,18-20H,11-14,17H2,1-2H3,(H,34,41)(H,36,42)

Standard InChI Key:  JJKABNROBRKPQT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3913766

   N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 566.64

Molecular Weight (Monoisotopic): 566.2554

AlogP: 3.81

#Rotatable Bonds: 7

Polar Surface Area: 99.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa: 7.78

CX LogP: 2.74

CX LogD: 2.21

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -2.04

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

Source(1):

• Scientific Literature