US8999981, A157

ID: ALA3984847

PubChem CID: 91970561

Max Phase: Preclinical

Molecular Formula: C22H33N7O3

Molecular Weight: 443.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.C[C@H]1CN(CCO)CCN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C

Standard InChI:  InChI=1S/C21H29N7O3.CH4/c1-14-12-26(10-11-29)8-9-27(14)20(31)28-13-15-17(21(28,2)3)24-25-18(15)23-19(30)16-6-4-5-7-22-16;/h4-7,14,29H,8-13H2,1-3H3,(H2,23,24,25,30);1H4/t14-;/m0./s1

Standard InChI Key:  MDNUFXAESKVPTK-UQKRIMTDSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.5273   -4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -3.1320    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
    7.5998   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3962   -0.0883    0.0000 O   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
    3.7310   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    3.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    5.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    6.5005    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
    0.9577    9.0842    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
    3.0589    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    6.3431    0.0000 N   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
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   12.1952    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  2  0
 26 27  1  0
 27 28  1  0
 28 15  2  0
 28 29  1  0
 29 13  1  0
 29 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984847

   N-[5-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]pyridine-2-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: 443.55

Molecular Weight (Monoisotopic): 443.2645

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