Dimethyl 4-(3-((5-((4-(3-methoxyphenyl)piperidin-1-yl)methyl)-1,3,4-oxadiazol-2-yl)amino)phenyl)-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA5288434

Max Phase: Preclinical

Molecular Formula: C31H35N5O6

Molecular Weight: 573.65

Names and Identifiers

Canonical SMILES:  COC(=O)C1=CNC(C)=C(C(=O)OC)C1c1cccc(Nc2nnc(CN3CCC(c4cccc(OC)c4)CC3)o2)c1

Standard InChI:  InChI=1S/C31H35N5O6/c1-19-27(30(38)41-4)28(25(17-32-19)29(37)40-3)22-8-5-9-23(15-22)33-31-35-34-26(42-31)18-36-13-11-20(12-14-36)21-7-6-10-24(16-21)39-2/h5-10,15-17,20,28,32H,11-14,18H2,1-4H3,(H,33,35)

Standard InChI Key:  VJONTMHVHWZZQR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288434

   ---

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: 573.65

Molecular Weight (Monoisotopic): 573.2587

AlogP: 4.39

#Rotatable Bonds: 9

Polar Surface Area: 128.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.72

CX Basic pKa: 6.83

CX LogP: 2.70

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -0.98

References

1. Ronchetti R, Moroni G, Carotti A, Gioiello A, Camaioni E..  (2021)  Recent advances in urea- and thiourea-containing compounds: focus on innovative approaches in medicinal chemistry and organic synthesis.,  12  (7.0): [PMID:34355177] [10.1039/D1MD00058F]

Source

Source(1):

• Scientific Literature