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

ID: ALA5282574

Max Phase: Preclinical

Molecular Formula: C35H40N4O7

Molecular Weight: 628.73

Names and Identifiers

Canonical SMILES:  COC(=O)C1=CNC(C)=C(C(=O)OC)C1c1cccc(Nc2c(NCCCN3CCC(c4cccc(OC)c4)CC3)c(=O)c2=O)c1

Standard InChI:  InChI=1S/C35H40N4O7/c1-21-28(35(43)46-4)29(27(20-37-21)34(42)45-3)24-9-5-10-25(18-24)38-31-30(32(40)33(31)41)36-14-7-15-39-16-12-22(13-17-39)23-8-6-11-26(19-23)44-2/h5-6,8-11,18-20,22,29,36-38H,7,12-17H2,1-4H3

Standard InChI Key:  QFMXASBYTCQRHY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282574

   ---

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: 628.73

Molecular Weight (Monoisotopic): 628.2897

AlogP: 3.91

#Rotatable Bonds: 12

Polar Surface Area: 135.30

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.28

CX Basic pKa: 7.90

CX LogP: 3.02

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -0.58

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