(S)-N-[4-chloro-2-fluoro-5-[(1-methyl-2-propynyl)oxy]phenyl]-3,4,5,6-tetrahydrophthalimide

ID: ALA2288242

Chembl Id: CHEMBL2288242

PubChem CID: 76334684

Max Phase: Preclinical

Molecular Formula: C18H15ClFNO3

Molecular Weight: 347.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#C[C@H](C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3/t10-/m0/s1

Standard InChI Key:  ONNQFZOZHDEENE-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA2288242

   (S)-S-23121

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

Calculated Properties

Molecular Weight: 347.77

Molecular Weight (Monoisotopic): 347.0724

AlogP: 3.62

#Rotatable Bonds: 3

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.00

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -0.63

References

1. OKAMOTO M, SATO R, NAGANO E, NAKAZAWA H.  (1991)  Optical Resolution and Biological Activities of S-23121, a New Cereal Herbicide.,  55  (12): [10.1271/bbb1961.55.3151]

Source

Source(1):

• Scientific Literature