6-ethyl-5-((cis)-4-ethyl-4-hydroxycyclohexylamino)-3-(3-methyl-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenylamino)pyrazine-2-carboxamide

ID: ALA4582572

Max Phase: Preclinical

Molecular Formula: C32H50N8O2

Molecular Weight: 578.81

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@@](O)(CC)CC1

Standard InChI:  InChI=1S/C32H50N8O2/c1-5-26-30(34-23-9-13-32(42,6-2)14-10-23)37-31(28(36-26)29(33)41)35-24-7-8-27(22(3)21-24)40-15-11-25(12-16-40)39-19-17-38(4)18-20-39/h7-8,21,23,25,42H,5-6,9-20H2,1-4H3,(H2,33,41)(H2,34,35,37)/t23-,32-

Standard InChI Key:  IBUKZWFJDDXRON-FVQXVRMNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4582572

   ---

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: 578.81

Molecular Weight (Monoisotopic): 578.4057

AlogP: 3.90

#Rotatable Bonds: 9

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: 4.72

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -0.84

References

1.  (2016)  Diamino heterocyclic carboxamide compound, 

Source

Source(1):

• Patent Bioactivity Data