3-(4-((3-((2-cyclopropyl-6,7-dihydrooxazolo[4,5-c]pyridin-5(4H)-yl)methyl)benzyl)oxy)phenyl)hex-4-ynoic acid

ID: ALA5271268

Chembl Id: CHEMBL5271268

Max Phase: Preclinical

Molecular Formula: C29H30N2O4

Molecular Weight: 470.57

Names and Identifiers

Canonical SMILES:  CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4oc(C5CC5)nc4C3)c2)cc1

Standard InChI:  InChI=1S/C29H30N2O4/c1-2-4-24(16-28(32)33)22-9-11-25(12-10-22)34-19-21-6-3-5-20(15-21)17-31-14-13-27-26(18-31)30-29(35-27)23-7-8-23/h3,5-6,9-12,15,23-24H,7-8,13-14,16-19H2,1H3,(H,32,33)

Standard InChI Key:  XMPBOQQJDNRKEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271268

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.57

Molecular Weight (Monoisotopic): 470.2206

AlogP: 5.27

#Rotatable Bonds: 9

Polar Surface Area: 75.80

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.80

CX Basic pKa: 6.01

CX LogP: 2.55

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.44

References

1. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature