ID: ALA2252189

Max Phase: Preclinical

Molecular Formula: C8H8ClNO

Molecular Weight: 169.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN(CC#C)C(=O)CCl

Standard InChI:  InChI=1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2

Standard InChI Key:  WVECKRTXZJBQIJ-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: 169.61

Molecular Weight (Monoisotopic): 169.0294

AlogP: 0.32

#Rotatable Bonds: 3

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.44

Np Likeness Score: -1.41

References

1. 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]

Source

Source(1):

• Scientific Literature