ID: ALA3747186

Max Phase: Preclinical

Molecular Formula: C28H26F6N4S

Molecular Weight: 564.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C28H26F6N4S/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16-,17-,24-,25-/m0/s1

Standard InChI Key:  IIQBCCXHYIEQTC-SEMUBUJISA-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: 564.60

Molecular Weight (Monoisotopic): 564.1782

AlogP: 7.20

#Rotatable Bonds: 5

Polar Surface Area: 40.19

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 8.62

CX LogP: 6.94

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -0.52

References

1. Dolan N, Gavin DP, Eshwika A, Kavanagh K, McGinley J, Stephens JC..  (2016)  Synthesis, antibacterial and anti-MRSA activity, in vivo toxicity and a structure-activity relationship study of a quinoline thiourea.,  26  (2): [PMID:26639761] [10.1016/j.bmcl.2015.11.058]

Source

Source(1):

• Scientific Literature