US8999981, A21

ID: ALA3949655

PubChem CID: 91970535

Max Phase: Preclinical

Molecular Formula: C29H35FN6O2

Molecular Weight: 518.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C.CC1c2[nH]nc(NC(=O)c3ccccc3F)c2CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1

Standard InChI:  InChI=1S/C28H31FN6O2.CH4/c1-18-25-23(26(32-31-25)30-27(36)22-11-5-6-12-24(22)29)17-34(18)28(37)35-16-20-10-7-13-33(20)15-21(35)14-19-8-3-2-4-9-19;/h2-6,8-9,11-12,18,20-21H,7,10,13-17H2,1H3,(H2,30,31,32,36);1H4/t18?,20-,21-;/m0./s1

Standard InChI Key:  JABOVKXLEZEDMF-DHMLMYTPSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3949655

   N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorobenzamide;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: 518.64

Molecular Weight (Monoisotopic): 518.2806

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