ethyl 2-(2-chloro-5-(1,3-dioxo-1H-isoindol-2(3H,3aH,4H,5H,6H,7H,7aH)-yl)-4-fluorophenoxy)propanoate

ID: ALA2252339

Chembl Id: CHEMBL2252339

PubChem CID: 76333629

Max Phase: Preclinical

Molecular Formula: C19H21ClFNO5

Molecular Weight: 397.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C)Oc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C19H21ClFNO5/c1-3-26-19(25)10(2)27-16-9-15(14(21)8-13(16)20)22-17(23)11-6-4-5-7-12(11)18(22)24/h8-12H,3-7H2,1-2H3

Standard InChI Key:  FZNRPVAJCDOIBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252339

   Ethyl 2-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]propanoate

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: 397.83

Molecular Weight (Monoisotopic): 397.1092

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.07

References

1. Zhang L, Tan Y, Wang NX, Wu QY, Xi Z, Yang GF..  (2010)  Design, syntheses and 3D-QSAR studies of novel N-phenyl pyrrolidin-2-ones and N-phenyl-1H-pyrrol-2-ones as protoporphyrinogen oxidase inhibitors.,  18  (22): [PMID:20934343] [10.1016/j.bmc.2010.09.036]

Source

Source(1):

• Scientific Literature