1-(2-(4-(3-(4-aminophenyl)-7-hydroxy-2-oxo-2H-chromene-4-carbonyl)phenoxy)ethyl)-6-oxo-1,2,5,6-tetrahydropyridine-3-carboxylic acid

ID: ALA5187730

Chembl Id: CHEMBL5187730

PubChem CID: 168282754

Max Phase: Preclinical

Molecular Formula: C30H24N2O8

Molecular Weight: 540.53

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3oc2=O)cc1

Standard InChI:  InChI=1S/C30H24N2O8/c31-20-6-1-17(2-7-20)26-27(23-11-8-21(33)15-24(23)40-30(26)38)28(35)18-3-9-22(10-4-18)39-14-13-32-16-19(29(36)37)5-12-25(32)34/h1-11,15,33H,12-14,16,31H2,(H,36,37)

Standard InChI Key:  FNTLYEBGPROJEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187730

   ---

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: 540.53

Molecular Weight (Monoisotopic): 540.1533

AlogP: 3.60

#Rotatable Bonds: 8

Polar Surface Area: 160.37

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.75

CX Basic pKa: 2.85

CX LogP: 2.21

CX LogD: -1.38

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 0.22

References

1. Kurtanović N, Tomašević N, Matić S, Mitrović MM, Kostić DA, Sabatino M, Antonini L, Ragno R, Mladenović M..  (2022)  Human estrogen receptor α antagonists, part 2: Synthesis driven by rational design, in vitro antiproliferative, and in vivo anticancer evaluation of innovative coumarin-related antiestrogens as breast cancer suppressants.,  227  [PMID:34710747] [10.1016/j.ejmech.2021.113869]

Source

Source(1):

• Scientific Literature