4-(2-Methoxy-4-methylphenoxy)-N2-(4-morpholinophenyl)-N5-(4-(trifluoromethoxy)benzyl)pyrimidine-2,5-diamine

ID: ALA4176246

PubChem CID: 145971460

Max Phase: Preclinical

Molecular Formula: C30H30F3N5O4

Molecular Weight: 581.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C30H30F3N5O4/c1-20-3-12-26(27(17-20)39-2)41-28-25(34-18-21-4-10-24(11-5-21)42-30(31,32)33)19-35-29(37-28)36-22-6-8-23(9-7-22)38-13-15-40-16-14-38/h3-12,17,19,34H,13-16,18H2,1-2H3,(H,35,36,37)

Standard InChI Key:  LBRBSHUBQCGPOB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4176246

   ---

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: 581.60

Molecular Weight (Monoisotopic): 581.2250

AlogP: 6.68

#Rotatable Bonds: 10

Polar Surface Area: 90.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.12

CX LogP: 7.14

CX LogD: 7.14

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.42

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