US8969341, 92

ID: ALA3687315

PubChem CID: 78113953

Max Phase: Preclinical

Molecular Formula: C32H34Cl2N4O3

Molecular Weight: 593.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1OCCN(C)C)C2=O

Standard InChI:  InChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3

Standard InChI Key:  YBMQYNARIZUNIO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3687315

   5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-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: 593.55

Molecular Weight (Monoisotopic): 592.2008

AlogP: 7.31

#Rotatable Bonds: 9

Polar Surface Area: 59.83

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.38

CX Basic pKa: 8.70

CX LogP: 7.45

CX LogD: 6.13

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.99

References

1.  (2015)  Pyrazolopyrrolidine compounds, 

2. Furet P, Masuya K, Kallen J, Stachyra-Valat T, Ruetz S, Guagnano V, Holzer P, Mah R, Stutz S, Vaupel A, Chène P, Jeay S, Schlapbach A..  (2016)  Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument.,  26  (19): [PMID:27542305] [10.1016/j.bmcl.2016.08.010]

Source

Source(2):

• Scientific Literature
• BindingDB Database