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

ID: ALA4279968

Chembl Id: CHEMBL4279968

PubChem CID: 145980992

Max Phase: Preclinical

Molecular Formula: C26H30N2O3

Molecular Weight: 418.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H30N2O3/c1-16-22(25(30)31-19-10-5-4-6-11-19)23(18-9-7-8-17(12-18)15-27)24-20(28-16)13-26(2,3)14-21(24)29/h7-9,12,19,23,28H,4-6,10-11,13-14H2,1-3H3

Standard InChI Key:  DUHMGVCDFXYYIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279968

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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: 418.54

Molecular Weight (Monoisotopic): 418.2256

AlogP: 5.04

#Rotatable Bonds: 3

Polar Surface Area: 79.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -0.89

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