US8999981, F38

ID: ALA3986299

PubChem CID: 91970581

Max Phase: Preclinical

Molecular Formula: C27H46N8O3

Molecular Weight: 530.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.C.CCn1cnc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)c1

Standard InChI:  InChI=1S/C25H38N8O3.2CH4/c1-5-30-15-20(26-16-30)23(34)27-22-19-14-33(25(3,4)21(19)28-29-22)24(35)32-9-8-31(12-17(32)2)13-18-6-10-36-11-7-18;;/h15-18H,5-14H2,1-4H3,(H2,27,28,29,34);2*1H4/t17-;;/m0../s1

Standard InChI Key:  ANNJPQVQDWAPKF-RMRYJAPISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3986299

   N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-1-ethylimidazole-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: 530.72

Molecular Weight (Monoisotopic): 530.3693

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