ID: ALA1884767

Max Phase: Preclinical

Molecular Formula: C10H16Cl3NOS

Molecular Weight: 304.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C

Standard InChI:  InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3

Standard InChI Key:  MWBPRDONLNQCFV-UHFFFAOYSA-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: 304.67

Molecular Weight (Monoisotopic): 303.0018

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 20.31

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -0.85

References

1. PubChem BioAssay data set, 

2. Trenkamp S, Martin W, Tietjen K..  (2004)  Specific and differential inhibition of very-long-chain fatty acid elongases from Arabidopsis thaliana by different herbicides.,  101  (32): [PMID:15277688] [10.1073/pnas.0404600101]

3. Bordás B, Kömíves T, Szántó Z, Lopata A..  (2000)  Comparative three-dimensional quantitative structure-activity relationship study of safeners and herbicides.,  48  (3): [PMID:10725176] [10.1021/jf990395+]

4. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays