US8969341, 84

ID: ALA3687307

PubChem CID: 89601405

Max Phase: Preclinical

Molecular Formula: C29H27Cl2N3O2

Molecular Weight: 520.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O

Standard InChI:  InChI=1S/C29H27Cl2N3O2/c1-16(2)27-25-26(32-34(27)22-8-6-7-9-24(22)36-5)29(35)33(23-15-20(31)11-10-17(23)3)28(25)21-13-12-19(30)14-18(21)4/h6-16,28H,1-5H3

Standard InChI Key:  ZPZFPPPXKLFRBC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3687307

   4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

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: 520.46

Molecular Weight (Monoisotopic): 519.1480

AlogP: 7.68

#Rotatable Bonds: 5

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.45

CX Basic pKa: ┄

CX LogP: 8.10

CX LogD: 8.10

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.94

References

1.  (2015)  Pyrazolopyrrolidine compounds, 

Source

Source(1):

• BindingDB Database