US8999981, F35

ID: ALA3971197

PubChem CID: 91970578

Max Phase: Preclinical

Molecular Formula: C25H40N8O3

Molecular Weight: 500.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cncn3C)n[nH]c2C1(C)C

Standard InChI:  InChI=1S/C24H36N8O3.CH4/c1-16-12-30(13-17-5-9-35-10-6-17)7-8-31(16)23(34)32-14-18-20(24(32,2)3)27-28-21(18)26-22(33)19-11-25-15-29(19)4;/h11,15-17H,5-10,12-14H2,1-4H3,(H2,26,27,28,33);1H4/t16-;/m0./s1

Standard InChI Key:  LYLVWXCCVCBULA-NTISSMGPSA-N

Molfile:  

     RDKit          2D

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    2.6363    7.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
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 28 24  1  0
 28 29  1  0
 20 30  2  0
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 31 32  1  0
 32 19  2  0
 32 33  1  0
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 33 34  1  0
 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3971197

   N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-methylimidazole-4-carboxamide;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: 500.65

Molecular Weight (Monoisotopic): 500.3223

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