ID: ALA2331983

Max Phase: Preclinical

Molecular Formula: C23H20Cl2F6N6

Molecular Weight: 565.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(c2ncnn2C2CCC(C(F)(F)F)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1

Standard InChI:  InChI=1S/C23H20Cl2F6N6/c1-11-19(21-32-10-33-36(21)14-5-3-13(4-6-14)22(26,27)28)20(12-2-7-15(24)16(25)8-12)37-18(34-11)9-17(35-37)23(29,30)31/h2,7-10,13-14,20,34H,3-6H2,1H3/t13?,14?,20-/m1/s1

Standard InChI Key:  ZRZUZERPHAXYER-RUZSNYSVSA-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: 565.35

Molecular Weight (Monoisotopic): 564.1031

AlogP: 7.54

#Rotatable Bonds: 3

Polar Surface Area: 60.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.65

CX LogP: 6.42

CX LogD: 6.42

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.23

References

1. Finlay HJ, Jiang J, Caringal Y, Kover A, Conder ML, Xing D, Levesque P, Harper T, Hsueh MM, Atwal K, Blanar M, Wexler R, Lloyd J..  (2013)  Triazolo and imidazo dihydropyrazolopyrimidine potassium channel antagonists.,  23  (6): [PMID:23414837] [10.1016/j.bmcl.2013.01.064]

2. Finlay HJ, Jiang J, Caringal Y, Kover A, Conder ML, Xing D, Levesque P, Harper T, Hsueh MM, Atwal K, Blanar M, Wexler R, Lloyd J..  (2013)  Triazolo and imidazo dihydropyrazolopyrimidine potassium channel antagonists.,  23  (6): [PMID:23414837] [10.1016/j.bmcl.2013.01.064]

Source

Source(1):

• Scientific Literature