N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide

ID: ALA373882

Chembl Id: CHEMBL373882

Cas Number: 870225-11-9

PubChem CID: 16109001

Max Phase: Preclinical

Molecular Formula: C29H30F4N8O2

Molecular Weight: 598.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1

Standard InChI:  InChI=1S/C29H30F4N8O2/c1-34-28-37-17-36-25(39-28)20-7-5-12-35-27(20)43-19-9-10-22(30)21(16-19)26(42)38-23-15-18(29(31,32)33)8-11-24(23)41(4)14-6-13-40(2)3/h5,7-12,15-17H,6,13-14H2,1-4H3,(H,38,42)(H,34,36,37,39)

Standard InChI Key:  HHKGVQGXRGQBBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA373882

   N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)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: 598.61

Molecular Weight (Monoisotopic): 598.2428

AlogP: 5.57

#Rotatable Bonds: 11

Polar Surface Area: 108.40

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.65

CX Basic pKa: 9.40

CX LogP: 5.51

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.73

References

1. Hodous BL, Geuns-Meyer SD, Hughes PE, Albrecht BK, Bellon S, Bready J, Caenepeel S, Cee VJ, Chaffee SC, Coxon A, Emery M, Fretland J, Gallant P, Gu Y, Hoffman D, Johnson RE, Kendall R, Kim JL, Long AM, Morrison M, Olivieri PR, Patel VF, Polverino A, Rose P, Tempest P, Wang L, Whittington DA, Zhao H..  (2007)  Evolution of a highly selective and potent 2-(pyridin-2-yl)-1,3,5-triazine Tie-2 kinase inhibitor.,  50  (4): [PMID:17253678] [10.1021/jm061107l]

Source

Source(1):

• Scientific Literature