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

ID: ALA4170087

Chembl Id: CHEMBL4170087

PubChem CID: 145954197

Max Phase: Preclinical

Molecular Formula: C23H27BrN2O6

Molecular Weight: 507.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCC(C)C)C(c2cc([N+](=O)[O-])cc(Br)c2O)C2=C(CCC(C)(C)C2=O)N1

Standard InChI:  InChI=1S/C23H27BrN2O6/c1-11(2)10-32-22(29)17-12(3)25-16-6-7-23(4,5)21(28)19(16)18(17)14-8-13(26(30)31)9-15(24)20(14)27/h8-9,11,18,25,27H,6-7,10H2,1-5H3

Standard InChI Key:  UVCYFGKCDKILEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4170087

   ---

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: 507.38

Molecular Weight (Monoisotopic): 506.1052

AlogP: 4.87

#Rotatable Bonds: 5

Polar Surface Area: 118.77

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.46

CX Basic pKa:

CX LogP: 4.89

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.33

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