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

ID: ALA4577509

Max Phase: Preclinical

Molecular Formula: C33H52N8O2

Molecular Weight: 592.83

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)(C(C)C)CC1

Standard InChI:  InChI=1S/C33H52N8O2/c1-6-27-31(35-24-9-13-33(43,14-10-24)22(2)3)38-32(29(37-27)30(34)42)36-25-7-8-28(23(4)21-25)41-15-11-26(12-16-41)40-19-17-39(5)18-20-40/h7-8,21-22,24,26,43H,6,9-20H2,1-5H3,(H2,34,42)(H2,35,36,38)/t24-,33-

Standard InChI Key:  XESXLGAWQNDUJX-KFUJTCAESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4577509

   ---

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: 592.83

Molecular Weight (Monoisotopic): 592.4213

AlogP: 4.15

#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: 5.08

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: -0.76

References

1.  (2016)  Diamino heterocyclic carboxamide compound, 

Source

Source(1):

• Patent Bioactivity Data