2-((4-(4-chlorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl)thio)-N-(4-(3-(3,4-dimethoxyphenyl)acryloyl)phenyl)acetamide

ID: ALA5271424

Max Phase: Preclinical

Molecular Formula: C35H27ClN4O6S

Molecular Weight: 667.14

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1OC

Standard InChI:  InChI=1S/C35H27ClN4O6S/c1-45-32-18-4-22(19-33(32)46-2)3-17-31(41)25-7-13-27(14-8-25)37-34(42)21-47-35-38-29(23-5-11-26(36)12-6-23)20-30(39-35)24-9-15-28(16-10-24)40(43)44/h3-20H,21H2,1-2H3,(H,37,42)/b17-3+

Standard InChI Key:  ICCOWNACKHICCL-IJUHEHPCSA-N

Molfile:  

 
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M  CHG  2  19   1  20  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5271424

   ---

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: 667.14

Molecular Weight (Monoisotopic): 666.1340

AlogP: 8.02

#Rotatable Bonds: 12

Polar Surface Area: 133.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.16

CX Basic pKa: 2.72

CX LogP: 8.17

CX LogD: 8.17

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.04

Np Likeness Score: -1.22

References

1. Dong J, Cheng XD, Zhang WD, Qin JJ..  (2021)  Recent Update on Development of Small-Molecule STAT3 Inhibitors for Cancer Therapy: From Phosphorylation Inhibition to Protein Degradation.,  64  (13.0): [PMID:34170703] [10.1021/acs.jmedchem.1c00629]

Source

Source(1):

• Scientific Literature