US8969341, 98

ID: ALA3691694

PubChem CID: 71585178

Max Phase: Preclinical

Molecular Formula: C27H24Cl2N4O2

Molecular Weight: 507.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cn1)N(c1cc(Cl)ccc1C)C2=O

Standard InChI:  InChI=1S/C27H24Cl2N4O2/c1-15(2)25-23-24(31-33(25)20-7-5-6-8-22(20)35-4)27(34)32(21-13-17(28)10-9-16(21)3)26(23)19-12-11-18(29)14-30-19/h5-15,26H,1-4H3

Standard InChI Key:  LQBNBLSVDLZZMI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3691694

   5-(5-chloro-2-methylphenyl)-4-(5-chloropyridin-2-yl)-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: 507.42

Molecular Weight (Monoisotopic): 506.1276

AlogP: 6.76

#Rotatable Bonds: 5

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.84

CX Basic pKa: 1.80

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.09

References

1.  (2015)  Pyrazolopyrrolidine compounds, 

Source

Source(1):

• BindingDB Database