ID: ALA3617213

Max Phase: Preclinical

Molecular Formula: C16H17F3N2OS

Molecular Weight: 342.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@H]1C2

Standard InChI:  InChI=1S/C16H17F3N2OS/c17-16(18,19)11-2-1-3-12(8-11)20-15(23)21-14(22)13-7-9-4-5-10(13)6-9/h1-3,8-10,13H,4-7H2,(H2,20,21,22,23)/t9-,10+,13+/m1/s1

Standard InChI Key:  VJVWMXOBKYCDLS-NRUUGDAUSA-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: 342.39

Molecular Weight (Monoisotopic): 342.1014

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.24

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.65

References

1. Bielenica A, Stefańska J, Stępień K, Napiórkowska A, Augustynowicz-Kopeć E, Sanna G, Madeddu S, Boi S, Giliberti G, Wrzosek M, Struga M..  (2015)  Synthesis, cytotoxicity and antimicrobial activity of thiourea derivatives incorporating 3-(trifluoromethyl)phenyl moiety.,  101  [PMID:26119992] [10.1016/j.ejmech.2015.06.027]

Source

Source(1):

• Scientific Literature