Pebulate

ID: ALA2251585

Chembl Id: CHEMBL2251585

Cas Number: 1114-71-2

PubChem CID: 14215

Product Number: P114664

Max Phase: Preclinical

Molecular Formula: C10H21NOS

Molecular Weight: 203.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCN(CC)C(=O)SCCC

Standard InChI:  InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3

Standard InChI Key:  SGEJQUSYQTVSIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251585

   PEBULATE

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

Calculated Properties

Molecular Weight: 203.35

Molecular Weight (Monoisotopic): 203.1344

AlogP: 3.37

#Rotatable Bonds: 6

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: 3.25

CX LogD: 3.25

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: -1.21

References

1. Santos BM, Gilreath JP, Lugo MdL, Rivera LE..  (2008)  Managing weeds with drip-applied herbicides in tomato,  27  (1): [10.1016/j.cropro.2007.04.012]

2. 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+]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays