US8999981, A135

ID: ALA4111227

PubChem CID: 91970556

Max Phase: Preclinical

Molecular Formula: C24H36ClN7O2

Molecular Weight: 490.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.CC(C)[C@H]1CN(C)C(C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C

Standard InChI:  InChI=1S/C23H32ClN7O2.CH4/c1-13(2)18-12-29(6)14(3)10-30(18)22(33)31-11-16-19(23(31,4)5)27-28-20(16)26-21(32)17-8-7-15(24)9-25-17;/h7-9,13-14,18H,10-12H2,1-6H3,(H2,26,27,28,32);1H4/t14?,18-;/m1./s1

Standard InChI Key:  MFPTYGGEUULWJF-HYQBYDJKSA-N

Molfile:  

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.1189   -5.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -4.8001    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
    7.3011   -1.6299    0.0000 C   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
    5.7065    0.5489    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
    3.1552    9.8973    0.0000 Cl  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
   10.1001    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 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
 17 28  2  0
 28 29  1  0
 29 30  1  0
 30 16  2  0
 30 31  1  0
 31 14  1  0
 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4111227

   5-chloro-N-[5-[(2S)-4,5-dimethyl-2-propan-2-ylpiperazine-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: 490.05

Molecular Weight (Monoisotopic): 489.2619

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