US8999981, F49

ID: ALA3967714

PubChem CID: 91970592

Max Phase: Preclinical

Molecular Formula: C28H39N7O3

Molecular Weight: 521.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cccc(C#N)c3)n[nH]c2C1(C)C

Standard InChI:  InChI=1S/C27H35N7O3.CH4/c1-18-15-32(16-19-7-11-37-12-8-19)9-10-33(18)26(36)34-17-22-23(27(34,2)3)30-31-24(22)29-25(35)21-6-4-5-20(13-21)14-28;/h4-6,13,18-19H,7-12,15-17H2,1-3H3,(H2,29,30,31,35);1H4/t18-;/m0./s1

Standard InChI Key:  MFQSMOYCUXYXHX-FERBBOLQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3967714

   3-cyano-N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;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: 521.67

Molecular Weight (Monoisotopic): 521.3114

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