(R)-3-oxo-4-(2-oxo-2-((tetrahydrofuran-2-yl)methylamino)ethyl)-N-p-tolyl-3,4-dihydroquinoxaline-1(2H)-carboxamide

ID: ALA4476136

Chembl Id: CHEMBL4476136

PubChem CID: 95075245

Max Phase: Preclinical

Molecular Formula: C23H26N4O4

Molecular Weight: 422.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)N2CC(=O)N(CC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1

Standard InChI:  InChI=1S/C23H26N4O4/c1-16-8-10-17(11-9-16)25-23(30)27-15-22(29)26(19-6-2-3-7-20(19)27)14-21(28)24-13-18-5-4-12-31-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,28)(H,25,30)/t18-/m1/s1

Standard InChI Key:  FOKISOBNPXQURL-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4476136

   N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2H-quinoxaline-1-carboxamide

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: 422.49

Molecular Weight (Monoisotopic): 422.1954

AlogP: 2.68

#Rotatable Bonds: 5

Polar Surface Area: 90.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.91

CX Basic pKa: ┄

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.78

Np Likeness Score: -1.52

References

1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source

Source(1):

• Scientific Literature