(4aR,10bR)-1-(tert-butoxycaronyl)-7-ethoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl)benzoic acid

ID: ALA5189933

PubChem CID: 168283581

Max Phase: Preclinical

Molecular Formula: C28H34N2O6

Molecular Weight: 494.59

Names and Identifiers

Canonical SMILES:  CCOc1cccc2c1N(C(C)=O)[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]21

Standard InChI:  InChI=1S/C28H34N2O6/c1-6-35-22-11-7-9-21-24-20(10-8-16-29(24)27(34)36-28(3,4)5)23(30(17(2)31)25(21)22)18-12-14-19(15-13-18)26(32)33/h7,9,11-15,20,23-24H,6,8,10,16H2,1-5H3,(H,32,33)/t20-,23+,24-/m1/s1

Standard InChI Key:  FWLNWSLXIUVTGV-FGCOXFRFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5189933

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.59

Molecular Weight (Monoisotopic): 494.2417

AlogP: 5.58

#Rotatable Bonds: 4

Polar Surface Area: 96.38

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 0.84

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.60

Np Likeness Score: -0.32

References

1. Goebel GL, Hohnen L, Borgelt L, Hommen P, Qiu X, Lightfoot H, Wu P..  (2022)  Small molecules with tetrahydroquinoline-containing Povarov scaffolds as inhibitors disrupting the Protein-RNA interaction of LIN28-let-7.,  228  [PMID:34883291] [10.1016/j.ejmech.2021.114014]

Source

Source(1):

• Scientific Literature