1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl tert-butylcarbamate

ID: ALA5275826

Chembl Id: CHEMBL5275826

Max Phase: Preclinical

Molecular Formula: C23H25N3O3

Molecular Weight: 391.47

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)OC(Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1

Standard InChI:  InChI=1S/C23H25N3O3/c1-23(2,3)26-22(28)29-20(13-16-9-5-4-6-10-16)21(27)25-18-14-17-11-7-8-12-19(17)24-15-18/h4-12,14-15,20H,13H2,1-3H3,(H,25,27)(H,26,28)

Standard InChI Key:  UUJUYBNVEPPGSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275826

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.47

Molecular Weight (Monoisotopic): 391.1896

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: 3.62

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -0.85

References

1. Kitano Y, Shinozuka T..  (2022)  Inhibition of Na_V1.7: the possibility of ideal analgesics.,  13  (8.0): [PMID:36092147] [10.1039/d2md00081d]

Source

Source(1):

• Scientific Literature