6-ethyl-5-((cis)-4-hydroxy-4-methylcyclohexylamino)-3-(3-methyl-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenylamino)pyrazine-2-carboxamide hemifumaric acid

ID: ALA4524842

Max Phase: Preclinical

Molecular Formula: C35H52N8O6

Molecular Weight: 564.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C31H48N8O2.C4H4O4/c1-5-25-29(33-22-8-12-31(3,41)13-9-22)36-30(27(35-25)28(32)40)34-23-6-7-26(21(2)20-23)39-14-10-24(11-15-39)38-18-16-37(4)17-19-38;5-3(6)1-2-4(7)8/h6-7,20,22,24,41H,5,8-19H2,1-4H3,(H2,32,40)(H2,33,34,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,31+;

Standard InChI Key:  CFWAEFQSQDLLPB-BAZCKRPDSA-N

Molfile:  

     RDKit          2D

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 564.78

Molecular Weight (Monoisotopic): 564.3900

AlogP: 3.51

#Rotatable Bonds: 8

Polar Surface Area: 122.88

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.52

CX LogP: 4.20

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -0.80

References

1.  (2016)  Diamino heterocyclic carboxamide compound, 

Source

Source(1):

• Patent Bioactivity Data