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

ID: ALA4171441

Chembl Id: CHEMBL4171441

PubChem CID: 145950486

Max Phase: Preclinical

Molecular Formula: C21H24N2O6

Molecular Weight: 400.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1cc([N+](=O)[O-])ccc1O

Standard InChI:  InChI=1S/C21H24N2O6/c1-5-29-20(26)16-11(2)22-14-8-9-21(3,4)19(25)18(14)17(16)13-10-12(23(27)28)6-7-15(13)24/h6-7,10,17,22,24H,5,8-9H2,1-4H3

Standard InChI Key:  BQLGVFHLWZQOHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4171441

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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: 400.43

Molecular Weight (Monoisotopic): 400.1634

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 118.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.80

CX Basic pKa:

CX LogP: 3.23

CX LogD: 2.55

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.43

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