cyclohexyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ID: ALA4287878

Chembl Id: CHEMBL4287878

PubChem CID: 2848109

Max Phase: Preclinical

Molecular Formula: C25H30BrNO3

Molecular Weight: 472.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OC2CCCCC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1

Standard InChI:  InChI=1S/C25H30BrNO3/c1-15-21(24(29)30-18-10-5-4-6-11-18)22(16-8-7-9-17(26)12-16)23-19(27-15)13-25(2,3)14-20(23)28/h7-9,12,18,22,27H,4-6,10-11,13-14H2,1-3H3

Standard InChI Key:  GLNDGPGZTUIMBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4287878

   Cyclohexyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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: 472.42

Molecular Weight (Monoisotopic): 471.1409

AlogP: 5.93

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.70

References

1. Gómez-Galeno JE, Hurtado C, Cheng J, Yardimci C, Mercola M, Cashman JR..  (2018)  b-Annulated 1,4-dihydropyridines as Notch inhibitors.,  28  (20): [PMID:30201292] [10.1016/j.bmcl.2018.09.002]

Source

Source(1):

• Scientific Literature