5-[2-[1-[3-(3,4-dichlorophenyl)propanoyl]azetidin-3-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

ID: ALA4761059

PubChem CID: 162660723

Max Phase: Preclinical

Molecular Formula: C31H34Cl2N4O3

Molecular Weight: 581.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CN(C(=O)CCc3ccc(Cl)c(Cl)c3)C2)c1

Standard InChI:  InChI=1S/C31H34Cl2N4O3/c32-27-10-8-22(16-28(27)33)9-11-30(38)37-20-25(21-37)40-29-7-2-1-6-26(29)23-17-24(19-34-18-23)31(39)35-12-5-15-36-13-3-4-14-36/h1-2,6-8,10,16-19,25H,3-5,9,11-15,20-21H2,(H,35,39)

Standard InChI Key:  LQUSONOPQWQVOC-UHFFFAOYSA-N

Molfile:  

 
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   11.4384  -14.5917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 36 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761059

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 581.54

Molecular Weight (Monoisotopic): 580.2008

AlogP: 5.49

#Rotatable Bonds: 11

Polar Surface Area: 74.77

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.97

CX Basic pKa: 9.28

CX LogP: 4.42

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.19

References

1. Zhang B,Liao L,Wu F,Zhang F,Sun Z,Chen H,Luo C.  (2020)  Synthesis and structure-activity relationship studies of LLY-507 analogues as SMYD2 inhibitors.,  30  (22): [PMID:33011288] [10.1016/j.bmcl.2020.127598]

Source

Source(1):

• Scientific Literature