ID: ALA2252190

Max Phase: Preclinical

Molecular Formula: C14H21ClNO3PS2

Molecular Weight: 381.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C14H21ClNO3PS2/c1-14(2,3)16(12-8-6-11(15)7-9-12)13(17)10-22-20(21,18-4)19-5/h6-9H,10H2,1-5H3

Standard InChI Key:  KBHFYJIATZJZLP-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: 381.89

Molecular Weight (Monoisotopic): 381.0389

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.37

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.46

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