US8999981, A116

ID: ALA3964302

PubChem CID: 91970551

Max Phase: Preclinical

Molecular Formula: C24H34F2N6O2

Molecular Weight: 476.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.CCCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)[C@@H](C)C1

Standard InChI:  InChI=1S/C23H30F2N6O2.CH4/c1-5-8-29-9-10-30(14(2)12-29)22(33)31-13-17-19(23(31,3)4)27-28-20(17)26-21(32)16-7-6-15(24)11-18(16)25;/h6-7,11,14H,5,8-10,12-13H2,1-4H3,(H2,26,27,28,32);1H4/t14-;/m0./s1

Standard InChI Key:  GBKAVUHVWZRFJY-UQKRIMTDSA-N

Molfile:  

     RDKit          2D

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    8.4851   -2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6332   -2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -3.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4494    8.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    9.8973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    9.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    7.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    7.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    2.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2457   -2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5  6  1  0
  6  7  1  0
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  8  9  1  6
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 21 22  1  0
 22 23  2  0
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 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 16 28  2  0
 28 29  1  0
 29 30  1  0
 30 15  2  0
 30 31  1  0
 31 13  1  0
 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3964302

   N-[6,6-dimethyl-5-[(2S)-2-methyl-4-propylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-2,4-difluorobenzamide;methane

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: 476.57

Molecular Weight (Monoisotopic): 476.2711

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1.  (2015)  3-amido-pyrrolo[3,4-C]pyrazole-5(1H, 4H,6H) carbaldehyde derivatives, 

Source

Source(1):

• BindingDB Database