US8969341, 119

ID: ALA3691715

PubChem CID: 89601657

Max Phase: Preclinical

Molecular Formula: C28H26Cl2N4O3

Molecular Weight: 537.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cnc(Cl)cc1N1C(=O)c2nn(-c3ccccc3OC)c(C(C)C)c2C1c1ccc(Cl)cc1C

Standard InChI:  InChI=1S/C28H26Cl2N4O3/c1-15(2)26-24-25(32-34(26)19-8-6-7-9-21(19)36-4)28(35)33(20-13-23(30)31-14-22(20)37-5)27(24)18-11-10-17(29)12-16(18)3/h6-15,27H,1-5H3

Standard InChI Key:  DDNUWIGTTWWNTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3691715

   5-(2-chloro-5-methoxypyridin-4-yl)-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: 537.45

Molecular Weight (Monoisotopic): 536.1382

AlogP: 6.77

#Rotatable Bonds: 6

Polar Surface Area: 69.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.36

CX Basic pKa: 0.29

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -0.92

References

1.  (2015)  Pyrazolopyrrolidine compounds, 

Source

Source(1):

• BindingDB Database