US8999981, F33

ID: ALA3960003

PubChem CID: 91970576

Max Phase: Preclinical

Molecular Formula: C27H41N7O3

Molecular Weight: 511.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.Cc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)nc1

Standard InChI:  InChI=1S/C26H37N7O3.CH4/c1-17-5-6-21(27-13-17)24(34)28-23-20-16-33(26(3,4)22(20)29-30-23)25(35)32-10-9-31(14-18(32)2)15-19-7-11-36-12-8-19;/h5-6,13,18-19H,7-12,14-16H2,1-4H3,(H2,28,29,30,34);1H4/t18-;/m0./s1

Standard InChI Key:  UNFHSHNBBJAUAQ-FERBBOLQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3960003

   N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-5-methylpyridine-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: 511.67

Molecular Weight (Monoisotopic): 511.3271

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