N-(Amino(4-chlorophenyl)methylene)-3-(4-chlorophenyl)-N'-((4-chlorophenyl)sulfonyl)-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

ID: ALA4097409

PubChem CID: 137660609

Max Phase: Preclinical

Molecular Formula: C29H22Cl3N5O2S

Molecular Weight: 610.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H22Cl3N5O2S/c30-22-10-6-20(7-11-22)27-26(19-4-2-1-3-5-19)18-37(35-27)29(34-28(33)21-8-12-23(31)13-9-21)36-40(38,39)25-16-14-24(32)15-17-25/h1-17,26H,18H2,(H2,33,34,36)

Standard InChI Key:  UAFSZWRCJFMEBV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.5322  -15.7949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422  -16.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683  -13.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483  -13.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907  -13.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065  -12.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909  -12.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0892  -15.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8240  -11.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1922  -11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -9.9820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4260  -17.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9971  -13.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127  -12.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142  -12.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9893  -14.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345  -12.3312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  2  0
  5  6  1  0
  6  7  1  0
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  9 21  1  0
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  8 27  1  0
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 13  1  1  0
  1 35  2  0
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 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4097409

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 610.95

Molecular Weight (Monoisotopic): 609.0560

AlogP: 6.60

#Rotatable Bonds: 5

Polar Surface Area: 100.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.43

CX LogP: 6.96

CX LogD: 6.91

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.83

References

1. Iyer MR, Cinar R, Katz A, Gao M, Erdelyi K, Jourdan T, Coffey NJ, Pacher P, Kunos G..  (2017)  Design, Synthesis, and Biological Evaluation of Novel, Non-Brain-Penetrant, Hybrid Cannabinoid CB1R Inverse Agonist/Inducible Nitric Oxide Synthase (iNOS) Inhibitors for the Treatment of Liver Fibrosis.,  60  (3): [PMID:28085283] [10.1021/acs.jmedchem.6b01504]

Source

Source(1):

• Scientific Literature