cyclohexyl 4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ID: ALA4295133

Chembl Id: CHEMBL4295133

PubChem CID: 145993456

Max Phase: Preclinical

Molecular Formula: C27H33NO5

Molecular Weight: 451.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OC2CCCCC2)C(c2ccc3c(c2)OCCO3)C2=C(CC(C)(C)CC2=O)N1

Standard InChI:  InChI=1S/C27H33NO5/c1-16-23(26(30)33-18-7-5-4-6-8-18)24(17-9-10-21-22(13-17)32-12-11-31-21)25-19(28-16)14-27(2,3)15-20(25)29/h9-10,13,18,24,28H,4-8,11-12,14-15H2,1-3H3

Standard InChI Key:  GRGUUJYIFXXNQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4295133

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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: 451.56

Molecular Weight (Monoisotopic): 451.2359

AlogP: 4.94

#Rotatable Bonds: 3

Polar Surface Area: 73.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.66

Np Likeness Score: -0.52

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