3-(4-(4-(cyclopropylmethyl)piperazin-1-yl)-3-(trifluoromethyl)phenylamino)-6-ethyl-5-(trans-4-hydroxycyclohexylamino)pyrazine-2-carboxamide

ID: ALA4572977

PubChem CID: 66643665

Max Phase: Preclinical

Molecular Formula: C28H38F3N7O2

Molecular Weight: 561.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1

Standard InChI:  InChI=1S/C28H38F3N7O2/c1-2-22-26(33-18-5-8-20(39)9-6-18)36-27(24(35-22)25(32)40)34-19-7-10-23(21(15-19)28(29,30)31)38-13-11-37(12-14-38)16-17-3-4-17/h7,10,15,17-18,20,39H,2-6,8-9,11-14,16H2,1H3,(H2,32,40)(H2,33,34,36)/t18-,20-

Standard InChI Key:  IFHYNTCELNSYBE-KESTWPANSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572977

   3-[4-[4-(Cyclopropylmethyl)piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide

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: 561.65

Molecular Weight (Monoisotopic): 561.3039

AlogP: 4.15

#Rotatable Bonds: 9

Polar Surface Area: 119.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 5.03

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.15

References

1.  (2016)  Diamino heterocyclic carboxamide compound, 

Source

Source(1):

• Patent Bioactivity Data