US8999981, F39

ID: ALA3961038

PubChem CID: 91970582

Max Phase: Preclinical

Molecular Formula: C26H43N7O4

Molecular Weight: 517.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.CCC1NC(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)=CO1

Standard InChI:  InChI=1S/C25H39N7O4.CH4/c1-5-20-26-19(15-36-20)23(33)27-22-18-14-32(25(3,4)21(18)28-29-22)24(34)31-9-8-30(12-16(31)2)13-17-6-10-35-11-7-17;/h15-17,20,26H,5-14H2,1-4H3,(H2,27,28,29,33);1H4/t16-,20?;/m0./s1

Standard InChI Key:  HJHWICUBTRRZSF-JNTYTKDLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3961038

   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-ethyl-2,3-dihydro-1,3-oxazole-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: 517.68

Molecular Weight (Monoisotopic): 517.3377

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