(S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-8-sulfonate

ID: ALA4535840

PubChem CID: 59760814

Max Phase: Preclinical

Molecular Formula: C38H35N5O6S2

Molecular Weight: 721.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3ccncc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12

Standard InChI:  InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-6-8-30-26-39-20-18-33(30)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-5-7-29-17-19-40-27-34(29)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1

Standard InChI Key:  UJVJCJBHGMYFFH-DHUJRADRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535840

   [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-8-sulfonate

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: 721.86

Molecular Weight (Monoisotopic): 721.2029

AlogP: 5.13

#Rotatable Bonds: 10

Polar Surface Area: 130.08

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 3.84

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.18

Np Likeness Score: -0.93

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