ID: ALA2334743

Max Phase: Preclinical

Molecular Formula: C18H24FN3O3S

Molecular Weight: 381.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C

Standard InChI:  InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1

Standard InChI Key:  USRKFGIXLGKMKU-ABAIWWIYSA-N

Molecule Features

Natural Product: Yes

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: 381.47

Molecular Weight (Monoisotopic): 381.1522

AlogP: 3.77

#Rotatable Bonds: 6

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa: 1.60

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.65

References

1. Miyake Y, Sakai J, Shibata M, Yonekura N, Miura I, Kumakura K, Nagayama K.  (2005)  Fungicidial Activity of Benthiavalicarb-isopropyl against Phytophthora infestans and Its Controlling Activity against Late Blight Diseases,  30  (4): [10.1584/jpestics.30.390]

2. Imramovský A, Pejchal V, Štěpánková Š, Vorčáková K, Jampílek J, Vančo J, Šimůnek P, Královec K, Brůčková L, Mandíková J, Trejtnar F..  (2013)  Synthesis and in vitro evaluation of new derivatives of 2-substituted-6-fluorobenzo[d]thiazoles as cholinesterase inhibitors.,  21  (7): [PMID:23462716] [10.1016/j.bmc.2013.01.052]

Source

Source(1):

• Scientific Literature