N5-(3,5-bis(trifluoromethyl)benzyl)-4-(2-methoxy-4-methylphenoxy)-N2-(4-morpholinophenyl)pyrimidine-2,5-diamine

ID: ALA4172872

PubChem CID: 137365228

Max Phase: Preclinical

Molecular Formula: C31H29F6N5O3

Molecular Weight: 633.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C31H29F6N5O3/c1-19-3-8-26(27(13-19)43-2)45-28-25(38-17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)18-39-29(41-28)40-23-4-6-24(7-5-23)42-9-11-44-12-10-42/h3-8,13-16,18,38H,9-12,17H2,1-2H3,(H,39,40,41)

Standard InChI Key:  JTOVYVCXCKCACW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4172872

   ---

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: 633.59

Molecular Weight (Monoisotopic): 633.2175

AlogP: 7.82

#Rotatable Bonds: 9

Polar Surface Area: 80.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.12

CX LogP: 7.46

CX LogD: 7.46

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.36

References

1. Farag AK, Elkamhawy A, Londhe AM, Lee KT, Pae AN, Roh EJ..  (2017)  Novel LCK/FMS inhibitors based on phenoxypyrimidine scaffold as potential treatment for inflammatory disorders.,  141  [PMID:29107425] [10.1016/j.ejmech.2017.10.003]

Source

Source(1):

• Scientific Literature