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

ID: ALA4163937

Chembl Id: CHEMBL4163937

PubChem CID: 145963736

Max Phase: Preclinical

Molecular Formula: C26H26N2O6

Molecular Weight: 462.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2cc([N+](=O)[O-])ccc2O)C2=C(CCC(C)(C)C2=O)N1

Standard InChI:  InChI=1S/C26H26N2O6/c1-15-21(25(31)34-14-16-7-5-4-6-8-16)22(18-13-17(28(32)33)9-10-20(18)29)23-19(27-15)11-12-26(2,3)24(23)30/h4-10,13,22,27,29H,11-12,14H2,1-3H3

Standard InChI Key:  URHYRIOLINAHDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4163937

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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: 462.50

Molecular Weight (Monoisotopic): 462.1791

AlogP: 4.65

#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: 4.60

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.40

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