US8999981, F32

ID: ALA3965116

PubChem CID: 91970575

Max Phase: Preclinical

Molecular Formula: C25H39N7O3S

Molecular Weight: 517.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1

Standard InChI:  InChI=1S/C24H35N7O3S.CH4/c1-15-11-29(12-17-5-9-34-10-6-17)7-8-30(15)23(33)31-13-18-20(24(31,3)4)27-28-21(18)26-22(32)19-14-35-16(2)25-19;/h14-15,17H,5-13H2,1-4H3,(H2,26,27,28,32);1H4/t15-;/m0./s1

Standard InChI Key:  OIBKIGZORYOZCE-RSAXXLAASA-N

Molfile:  

     RDKit          2D

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    5.5028   -3.1320    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
    0.2092    7.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    8.7907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    7.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    8.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    6.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
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  4 12  1  0
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 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 24  1  0
 20 30  2  0
 30 31  1  0
 31 32  1  0
 32 19  2  0
 32 33  1  0
 33 17  1  0
 33 34  1  0
 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3965116

   N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-2-methyl-1,3-thiazole-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: 517.70

Molecular Weight (Monoisotopic): 517.2835

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