ID: ALA2059489

Max Phase: Preclinical

Molecular Formula: C26H29F2N5O4S

Molecular Weight: 545.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cccc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OC3CCCC3)CC2)c1

Standard InChI:  InChI=1S/C26H29F2N5O4S/c27-19-13-20(28)15-22(14-19)33-26(34)25(37-23-6-1-2-7-23)24(16-30-33)31-8-10-32(11-9-31)38(35,36)17-18-4-3-5-21(29)12-18/h3-5,12-16,23H,1-2,6-11,17,29H2

Standard InChI Key:  BKILYBVWSDSMCK-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: 545.61

Molecular Weight (Monoisotopic): 545.1908

AlogP: 3.07

#Rotatable Bonds: 7

Polar Surface Area: 110.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.06

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.43

References

1. Kuang R, Wu H, Ting PC, Aslanian RG, Cao J, Kim DW, Lee JF, Schwerdt J, Zhou G, Herr RJ, Zych AJ, Yang J, Lam SQ, Jenkins DM, Sakwa SA, Wainhaus S, Black TA, Cacciapuoti A, McNicholas PM, Xu Y, Walker SS..  (2012)  The optimization of pyridazinone series of glucan synthase inhibitors.,  22  (16): [PMID:22818082] [10.1016/j.bmcl.2012.06.091]

Source

Source(1):

• Scientific Literature