4-((6-(4-(4-Nitrobenzoyl)piperazin-1-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)phenyl Isoquinoline-5-sulfonate

ID: ALA4534068

PubChem CID: 142737903

Max Phase: Preclinical

Molecular Formula: C31H26N6O8S

Molecular Weight: 642.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1

Standard InChI:  InChI=1S/C31H26N6O8S/c38-28-18-29(34-14-16-35(17-15-34)30(39)22-6-8-24(9-7-22)37(41)42)36(31(40)33-28)20-21-4-10-25(11-5-21)45-46(43,44)27-3-1-2-23-19-32-13-12-26(23)27/h1-13,18-19H,14-17,20H2,(H,33,38,40)

Standard InChI Key:  BQWAXBJBNBKJNE-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  44   1  46  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4534068

   ---

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: 642.65

Molecular Weight (Monoisotopic): 642.1533

AlogP: 2.77

#Rotatable Bonds: 8

Polar Surface Area: 177.81

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: 3.20

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -1.40

References

1. Park JH, Williams DR, Lee JH, Lee SD, Lee JH, Ko H, Lee GE, Kim S, Lee JM, Abdelrahman A, Müller CE, Jung DW, Kim YC..  (2016)  Potent Suppressive Effects of 1-Piperidinylimidazole Based Novel P2X7 Receptor Antagonists on Cancer Cell Migration and Invasion.,  59  (16): [PMID:27427902] [10.1021/acs.jmedchem.5b01690]

Source

Source(1):

• Scientific Literature