ID: ALA373682

Max Phase: Preclinical

Molecular Formula: C29H27F3N6O

Molecular Weight: 532.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Nc1ncccc1-c1ccncn1

Standard InChI:  InChI=1S/C29H27F3N6O/c1-19-7-8-20(16-24(19)36-27-22(6-5-12-34-27)23-11-13-33-18-35-23)28(39)37-25-17-21(29(30,31)32)9-10-26(25)38-14-3-2-4-15-38/h5-13,16-18H,2-4,14-15H2,1H3,(H,34,36)(H,37,39)

Standard InChI Key:  QMXVDPWJPUPBDB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 532.57

Molecular Weight (Monoisotopic): 532.2198

AlogP: 6.85

#Rotatable Bonds: 6

Polar Surface Area: 83.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.83

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.78

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