ID: ALA2069967

Max Phase: Preclinical

Molecular Formula: C18H20N2O2S

Molecular Weight: 328.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NC(=S)NC(=O)c2ccccc2)c(C(C)C)cc1O

Standard InChI:  InChI=1S/C18H20N2O2S/c1-11(2)14-10-16(21)12(3)9-15(14)19-18(23)20-17(22)13-7-5-4-6-8-13/h4-11,21H,1-3H3,(H2,19,20,22,23)

Standard InChI Key:  HWWXALNOZWSTSB-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: 328.44

Molecular Weight (Monoisotopic): 328.1245

AlogP: 3.95

#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: 9.72

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -0.96

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