Ethyl 2,6,6-trimethyl-4-(5-bromo-2-hydroxy-3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ID: ALA4159492

Chembl Id: CHEMBL4159492

PubChem CID: 145957120

Max Phase: Preclinical

Molecular Formula: C21H23BrN2O6

Molecular Weight: 479.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1cc(Br)cc([N+](=O)[O-])c1O

Standard InChI:  InChI=1S/C21H23BrN2O6/c1-5-30-20(27)15-10(2)23-13-6-7-21(3,4)19(26)17(13)16(15)12-8-11(22)9-14(18(12)25)24(28)29/h8-9,16,23,25H,5-7H2,1-4H3

Standard InChI Key:  YMDMHKSJWIWQSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4159492

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.33

Molecular Weight (Monoisotopic): 478.0739

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 118.77

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.08

CX Basic pKa:

CX LogP: 4.00

CX LogD: 2.74

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -0.48

References

1. Schaller D, Gündüz MG, Zhang FX, Zamponi GW, Wolber G..  (2018)  Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity.,  155  [PMID:29843108] [10.1016/j.ejmech.2018.05.032]

Source

Source(1):

• Scientific Literature