Dimethyl 4-(3-(3-(3-(4-(3-methoxyphenyl)piperidin-1-yl)propyl)ureido)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA2046866

Max Phase: Preclinical

Molecular Formula: C33H42N4O6

Molecular Weight: 590.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(OC)c3)CC2)c1

Standard InChI:  InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)25-10-6-11-26(19-25)36-33(40)34-15-8-16-37-17-13-23(14-18-37)24-9-7-12-27(20-24)41-3/h6-7,9-12,19-20,23,30,35H,8,13-18H2,1-5H3,(H2,34,36,40)

Standard InChI Key:  WMYSXJSJXZFODY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2046866

   ---

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: 590.72

Molecular Weight (Monoisotopic): 590.3104

AlogP: 4.67

#Rotatable Bonds: 10

Polar Surface Area: 118.23

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.51

CX Basic pKa: 8.98

CX LogP: 3.20

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.06

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