diethyl(4-((4-fluorobenzyl)(prop-2-yn-1-yl)amino)-1,2-phenylene)dicarbamate

ID: ALA4448132

Chembl Id: CHEMBL4448132

PubChem CID: 90377311

Max Phase: Preclinical

Molecular Formula: C22H24FN3O4

Molecular Weight: 413.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1

Standard InChI:  InChI=1S/C22H24FN3O4/c1-4-13-26(15-16-7-9-17(23)10-8-16)18-11-12-19(24-21(27)29-5-2)20(14-18)25-22(28)30-6-3/h1,7-12,14H,5-6,13,15H2,2-3H3,(H,24,27)(H,25,28)

Standard InChI Key:  IXCVFHVYOARRRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448132

   ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 413.45

Molecular Weight (Monoisotopic): 413.1751

AlogP: 4.60

#Rotatable Bonds: 8

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.28

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.37

References

1. Wang L, Qiao GH, Hu HN, Gao ZB, Nan FJ..  (2019)  Discovery of Novel Retigabine Derivatives as Potent KCNQ4 and KCNQ5 Channel Agonists with Improved Specificity.,  10  (1): [PMID:30655942] [10.1021/acsmedchemlett.8b00315]

Source

Source(1):

• Scientific Literature