2-Isopropyl-7-{5-[1-(tetrahydropyran-4-ylmethyl)-piperidin-4-yl]-[1,3,4]oxadiazol-2-yl}-pyrazolo[1,5-a]-pyridine

ID: ALA4205936

Chembl Id: CHEMBL4205936

PubChem CID: 138376515

Max Phase: Preclinical

Molecular Formula: C23H31N5O2

Molecular Weight: 409.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2cccc(-c3nnc(C4CCN(CC5CCOCC5)CC4)o3)n2n1

Standard InChI:  InChI=1S/C23H31N5O2/c1-16(2)20-14-19-4-3-5-21(28(19)26-20)23-25-24-22(30-23)18-6-10-27(11-7-18)15-17-8-12-29-13-9-17/h3-5,14,16-18H,6-13,15H2,1-2H3

Standard InChI Key:  ZFHAKBSSOYHMLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4205936

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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: 409.53

Molecular Weight (Monoisotopic): 409.2478

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 68.69

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.47

CX LogP: 2.84

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.45

References

1. Nirogi R, Mohammed AR, Shinde AK, Gagginapally SR, Kancharla DM, Middekadi VR, Bogaraju N, Ravella SR, Singh P, Birangal SR, Subramanian R, Palacharla RC, Benade V, Muddana N, Jayarajan P..  (2018)  Synthesis, Structure-Activity Relationships, and Preclinical Evaluation of Heteroaromatic Amides and 1,3,4-Oxadiazole Derivatives as 5-HT4 Receptor Partial Agonists.,  61  (11): [PMID:29763304] [10.1021/acs.jmedchem.8b00457]

Source

Source(1):

• Scientific Literature