Dimethyl 4-(3-(2-cyano-3-(3-(4-(3-methoxyphenyl)piperidin-1-yl)propyl)guanidino)phenyl)-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA5288617

Max Phase: Preclinical

Molecular Formula: C33H40N6O5

Molecular Weight: 600.72

Names and Identifiers

Canonical SMILES:  COC(=O)C1=CNC(C)=C(C(=O)OC)C1c1cccc(N/C(=N/C#N)NCCCN2CCC(c3cccc(OC)c3)CC2)c1

Standard InChI:  InChI=1S/C33H40N6O5/c1-22-29(32(41)44-4)30(28(20-36-22)31(40)43-3)25-9-5-10-26(18-25)38-33(37-21-34)35-14-7-15-39-16-12-23(13-17-39)24-8-6-11-27(19-24)42-2/h5-6,8-11,18-20,23,30,36H,7,12-17H2,1-4H3,(H2,35,37,38)

Standard InChI Key:  SFZXCZMQQSAQBU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288617

   ---

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: 600.72

Molecular Weight (Monoisotopic): 600.3060

AlogP: 3.99

#Rotatable Bonds: 10

Polar Surface Area: 137.31

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.14

CX LogP: 3.45

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: -0.84

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