ID: ALA2069972

Max Phase: Preclinical

Molecular Formula: C18H18F2N2O2S

Molecular Weight: 364.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NC(=S)NC(=O)c2c(F)cccc2F)c(C(C)C)cc1O

Standard InChI:  InChI=1S/C18H18F2N2O2S/c1-9(2)11-8-15(23)10(3)7-14(11)21-18(25)22-17(24)16-12(19)5-4-6-13(16)20/h4-9,23H,1-3H3,(H2,21,22,24,25)

Standard InChI Key:  TYMYSNWJYHUCCO-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: 364.42

Molecular Weight (Monoisotopic): 364.1057

AlogP: 4.23

#Rotatable Bonds: 3

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.18

References

1. Pete UD, Zade CM, Bhosale JD, Tupe SG, Chaudhary PM, Dikundwar AG, Bendre RS..  (2012)  Hybrid molecules of carvacrol and benzoyl urea/thiourea with potential applications in agriculture and medicine.,  22  (17): [PMID:22850211] [10.1016/j.bmcl.2012.07.017]

Source

Source(1):

• Scientific Literature