ID: ALA4279382

Max Phase: Preclinical

Molecular Formula: C27H27F3N8OS

Molecular Weight: 568.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CCC2CN(C)C3)cn1

Standard InChI:  InChI=1S/C27H27F3N8OS/c1-3-31-26(39)36-23-10-18(25-35-22(14-40-25)27(28,29)30)19(11-33-23)17-9-21-20(5-4-8-32-21)34-24(17)38-15-6-7-16(38)13-37(2)12-15/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H2,31,33,36,39)

Standard InChI Key:  XRACSVMFYBESAS-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: 568.63

Molecular Weight (Monoisotopic): 568.1981

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 99.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.77

CX Basic pKa: 8.23

CX LogP: 4.83

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.35

References

1. Ho SY, Wang W, Ng FM, Wong YX, Poh ZY, Tan SWE, Ang SH, Liew SS, Joyner Wong YS, Tan Y, Poulsen A, Pendharkar V, Sangthongpitag K, Manchester J, Basarab G, Hill J, Keller TH, Cherian J..  (2018)  Discovery of dual GyrB/ParE inhibitors active against Gram-negative bacteria.,  157  [PMID:30125722] [10.1016/j.ejmech.2018.08.025]

Source

Source(1):

• Scientific Literature