2-(3-fluorophenyl)-N-((3R,6S)-6-(2-hydroxypropan-2-yl)tetrahydro-2H-pyran-3-yl)imidazo[1,2-a]pyridine-6-carboxamide

ID: ALA4872589

Chembl Id: CHEMBL4872589

PubChem CID: 164623070

Max Phase: Preclinical

Molecular Formula: C22H24FN3O3

Molecular Weight: 397.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@@H]1CC[C@@H](NC(=O)c2ccc3nc(-c4cccc(F)c4)cn3c2)CO1

Standard InChI:  InChI=1S/C22H24FN3O3/c1-22(2,28)19-8-7-17(13-29-19)24-21(27)15-6-9-20-25-18(12-26(20)11-15)14-4-3-5-16(23)10-14/h3-6,9-12,17,19,28H,7-8,13H2,1-2H3,(H,24,27)/t17-,19+/m1/s1

Standard InChI Key:  UCGJORDSSNBLIE-MJGOQNOKSA-N

Alternative Forms

1. Parent:

   

   ALA4872589

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.45

Molecular Weight (Monoisotopic): 397.1802

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 75.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.98

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -0.94

References

1. Schulte CA, Deaton DN, Diaz E, Do Y, Gampe RT, Guss JH, Hancock AP, Hobbs H, Hodgson ST, Holt J, Jeune MR, Kahler KM, Kramer HF, Le J, Mortenson PN, Musetti C, Nolte RT, Orband-Miller LA, Peckham GE, Petrov KG, Pietrak BL, Poole C, Price DJ, Saxty G, Shillings A, Smalley TL, Somers DO, Stewart EL, Stuart JD, Thomson SA..  (2021)  A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.,  47  [PMID:33991628] [10.1016/j.bmcl.2021.128113]

Source

Source(1):

• Scientific Literature