N'-(1,3-benzodioxol-5-yl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide

ID: ALA4646055

Chembl Id: CHEMBL4646055

Cas Number: 946209-23-0

PubChem CID: 16837324

Max Phase: Preclinical

Molecular Formula: C21H23N3O4

Molecular Weight: 381.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCCc2cc(CCNC(=O)C(=O)Nc3ccc4c(c3)OCO4)ccc21

Standard InChI:  InChI=1S/C21H23N3O4/c1-24-10-2-3-15-11-14(4-6-17(15)24)8-9-22-20(25)21(26)23-16-5-7-18-19(12-16)28-13-27-18/h4-7,11-12H,2-3,8-10,13H2,1H3,(H,22,25)(H,23,26)

Standard InChI Key:  UTYLBKPZVZEDLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4646055

   N-(2H-1,3-benzodioxol-5-yl)-N'-[2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl]ethanediamide

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: 381.43

Molecular Weight (Monoisotopic): 381.1689

AlogP: 2.10

#Rotatable Bonds: 4

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: 11.29

CX Basic pKa: 4.95

CX LogP: 2.82

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: -1.29

References

1. Rana D, Kalamuddin M, Sundriyal S, Jaiswal V, Sharma G, Das Sarma K, Sijwali PS, Mohmmed A, Malhotra P, Mahindroo N..  (2020)  Identification of antimalarial leads with dual falcipain-2 and falcipain-3 inhibitory activity.,  28  (1): [PMID:31744777] [10.1016/j.bmc.2019.115155]

Source

Source(1):

• Scientific Literature