Flumorph

ID: ALA2269013

Chembl Id: CHEMBL2269013

PubChem CID: 15390166

Max Phase: Preclinical

Molecular Formula: C21H22FNO4

Molecular Weight: 371.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C(=C\C(=O)N2CCOCC2)c2ccc(F)cc2)cc1OC

Standard InChI:  InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-

Standard InChI Key:  BKBSMMUEEAWFRX-JXAWBTAJSA-N

Alternative Forms

1. Parent:

   

   ALA2269013

   FLUMORPH

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: 371.41

Molecular Weight (Monoisotopic): 371.1533

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.82

References

1. Sun L, Wu J, Zhang L, Luo M, Sun D..  (2011)  Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives,  16  (7): [10.3390/molecules16075618]

2. Liu CL, Li L, Li ZM..  (2004)  Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives.,  12  (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050]

Source

Source(1):

• Scientific Literature