ID: ALA3321811

Max Phase: Preclinical

Molecular Formula: C25H17F3N6O2

Molecular Weight: 490.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1c(N)n(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3nc12

Standard InChI:  InChI=1S/C25H17F3N6O2/c26-25(27,28)14-6-3-5-13(11-14)24(36)31-15-7-4-8-16(12-15)34-21(29)19(22(30)35)20-23(34)33-18-10-2-1-9-17(18)32-20/h1-12H,29H2,(H2,30,35)(H,31,36)

Standard InChI Key:  SEFCQYJFWUNMIM-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: 490.45

Molecular Weight (Monoisotopic): 490.1365

AlogP: 4.53

#Rotatable Bonds: 4

Polar Surface Area: 128.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 1.01

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.74

References

1. Unzue A, Dong J, Lafleur K, Zhao H, Frugier E, Caflisch A, Nevado C..  (2014)  Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: structure-based design, synthesis, and in vivo validation.,  57  (15): [PMID:25076195] [10.1021/jm5009242]

2. Unzue A, Lafleur K, Zhao H, Zhou T, Dong J, Kolb P, Liebl J, Zahler S, Caflisch A, Nevado C..  (2016)  Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation.,  112  [PMID:26907157] [10.1016/j.ejmech.2016.01.057]

Source

Source(1):

• Scientific Literature