ID: ALA2448536

Max Phase: Preclinical

Molecular Formula: C21H29F3N6OS

Molecular Weight: 470.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[S+]([O-])(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

Standard InChI:  InChI=1S/C21H29F3N6OS/c1-5-32(31,25-2)15-11-9-14(10-12-15)27-20-26-13-16(21(22,23)24)19(29-20)28-17-7-6-8-18(17)30(3)4/h9-13,17-18H,5-8H2,1-4H3,(H2-,25,26,27,28,29,31)/t17-,18-,32?/m1/s1

Standard InChI Key:  MIZGEGJKPOLHOH-XZQBWAKSSA-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: 470.57

Molecular Weight (Monoisotopic): 470.2076

AlogP: 4.61

#Rotatable Bonds: 7

Polar Surface Area: 88.50

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 9.31

CX LogP: 3.69

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -0.88

References

1. Walker DP, Zawistoski MP, McGlynn MA, Li JC, Kung DW, Bonnette PC, Baumann A, Buckbinder L, Houser JA, Boer J, Mistry A, Han S, Xing L, Guzman-Perez A..  (2009)  Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity.,  19  (12): [PMID:19428251] [10.1016/j.bmcl.2009.04.093]

Source

Source(1):

• Scientific Literature