ID: ALA2069969

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O2S

Molecular Weight: 362.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O

Standard InChI:  InChI=1S/C18H19ClN2O2S/c1-10(2)14-9-16(22)11(3)8-15(14)20-18(24)21-17(23)12-4-6-13(19)7-5-12/h4-10,22H,1-3H3,(H2,20,21,23,24)

Standard InChI Key:  ZSMSSHJKUFZECT-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: 362.88

Molecular Weight (Monoisotopic): 362.0856

AlogP: 4.60

#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: 5.67

CX LogD: 5.67

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -1.16

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