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

ID: ALA4171982

Chembl Id: CHEMBL4171982

PubChem CID: 145950739

Max Phase: Preclinical

Molecular Formula: C23H28N2O6

Molecular Weight: 428.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCC(C)C)C(c2cc([N+](=O)[O-])ccc2O)C2=C(CC(C)(C)CC2=O)N1

Standard InChI:  InChI=1S/C23H28N2O6/c1-12(2)11-31-22(28)19-13(3)24-16-9-23(4,5)10-18(27)21(16)20(19)15-8-14(25(29)30)6-7-17(15)26/h6-8,12,20,24,26H,9-11H2,1-5H3

Standard InChI Key:  ISCMLHMFTLNODM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4171982

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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: 428.49

Molecular Weight (Monoisotopic): 428.1947

AlogP: 4.10

#Rotatable Bonds: 5

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: 3.61

CX LogD: 2.92

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.82

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