US8999981, A109

ID: ALA3985036

PubChem CID: 91970547

Max Phase: Preclinical

Molecular Formula: C25H36F2N6O2

Molecular Weight: 490.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.CCCCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)[C@@H](C)C1

Standard InChI:  InChI=1S/C24H32F2N6O2.CH4/c1-5-6-9-30-10-11-31(15(2)13-30)23(34)32-14-18-20(24(32,3)4)28-29-21(18)27-22(33)17-8-7-16(25)12-19(17)26;/h7-8,12,15H,5-6,9-11,13-14H2,1-4H3,(H2,27,28,29,33);1H4/t15-;/m0./s1

Standard InChI Key:  UEODRIQYYJVRHP-RSAXXLAASA-N

Molfile:  

     RDKit          2D

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    9.9775   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.1081   -1.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -0.5491    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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    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6849    6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.4258    1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9414   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3622    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  6
  9 11  1  0
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  8 12  1  0
 12 13  2  0
 12 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
 17 29  2  0
 29 30  1  0
 30 31  1  0
 31 16  2  0
 31 32  1  0
 32 14  1  0
 32 33  1  0
 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985036

   N-[5-[(2S)-4-butyl-2-methylpiperazine-1-carbonyl]-6,6-dimethyl-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: 490.60

Molecular Weight (Monoisotopic): 490.2868

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