ID: ALA4556164

Max Phase: Preclinical

Molecular Formula: C17H16F6N6O2

Molecular Weight: 450.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1Nc2[nH]nc(C3CCN(c4ccnc(C(F)(F)F)n4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O

Standard InChI:  InChI=1S/C17H16F6N6O2/c18-16(19,20)10-9-11(27-28-13(9)26-14(31)12(10)30)7-2-5-29(6-3-7)8-1-4-24-15(25-8)17(21,22)23/h1,4,7,10,12,30H,2-3,5-6H2,(H2,26,27,28,31)/t10-,12-/m1/s1

Standard InChI Key:  GRFBCCOKPGXGLB-ZYHUDNBSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 450.34

Molecular Weight (Monoisotopic): 450.1239

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 107.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.04

CX Basic pKa: 3.01

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -0.96

References

1.  (2017)  5-hydroxy-4-(trifluoromethyl)pyrazolopyridine derivative, 

Source

Source(1):

• Patent Bioactivity Data