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

ID: ALA3983564

Chembl Id: CHEMBL3983564

PubChem CID: 134156672

Max Phase: Preclinical

Molecular Formula: C30H29FN8O2

Molecular Weight: 552.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4cc(-c5cc[nH]n5)ccn34)c2)CC1

Standard InChI:  InChI=1S/C30H29FN8O2/c1-37-12-14-38(15-13-37)26-5-3-2-4-22(26)18-33-29(40)21-6-7-23(31)25(16-21)35-30(41)27-19-32-28-17-20(9-11-39(27)28)24-8-10-34-36-24/h2-11,16-17,19H,12-15,18H2,1H3,(H,33,40)(H,34,36)(H,35,41)

Standard InChI Key:  PXHOTAJUFKDFIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3983564

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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: 552.61

Molecular Weight (Monoisotopic): 552.2398

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 110.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.71

CX Basic pKa: 7.78

CX LogP: 3.01

CX LogD: 2.47

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -2.03

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