N-(4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide

ID: ALA246356

Chembl Id: CHEMBL246356

PubChem CID: 17748275

Max Phase: Preclinical

Molecular Formula: C25H20F4N6O3

Molecular Weight: 528.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1

Standard InChI:  InChI=1S/C25H20F4N6O3/c1-14-8-9-16(34-21(36)15-5-3-6-17(11-15)38-25(28,29)23(26)27)12-19(14)37-22-18(7-4-10-31-22)20-32-13-33-24(30-2)35-20/h3-13,23H,1-2H3,(H,34,36)(H,30,32,33,35)

Standard InChI Key:  GHRNBCMJJKMYNR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA246356

   N-(4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide

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: 528.47

Molecular Weight (Monoisotopic): 528.1533

AlogP: 5.57

#Rotatable Bonds: 9

Polar Surface Area: 111.15

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.76

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.51

References

1. Hodous BL, Geuns-Meyer SD, Hughes PE, Albrecht BK, Bellon S, Caenepeel S, Cee VJ, Chaffee SC, Emery M, Fretland J, Gallant P, Gu Y, Johnson RE, Kim JL, Long AM, Morrison M, Olivieri PR, Patel VF, Polverino A, Rose P, Wang L, Zhao H..  (2007)  Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.,  17  (10): [PMID:17350837] [10.1016/j.bmcl.2007.02.067]

Source

Source(1):

• Scientific Literature