di-tert-butyl(4-((4-fluorobenzyl)(prop-2-yn-1-yl)amino)-1,2-phenylene)dicarbamate

ID: ALA4450214

Chembl Id: CHEMBL4450214

PubChem CID: 155521071

Max Phase: Preclinical

Molecular Formula: C26H32FN3O4

Molecular Weight: 469.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H32FN3O4/c1-8-15-30(17-18-9-11-19(27)12-10-18)20-13-14-21(28-23(31)33-25(2,3)4)22(16-20)29-24(32)34-26(5,6)7/h1,9-14,16H,15,17H2,2-7H3,(H,28,31)(H,29,32)

Standard InChI Key:  RWGLOYVKHMTDFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450214

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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: 469.56

Molecular Weight (Monoisotopic): 469.2377

AlogP: 6.16

#Rotatable Bonds: 6

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.26

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.24

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