1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxo-chromen-4-yl]amino]acetyl]-2-methyl-phenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

ID: ALA5199803

Chembl Id: CHEMBL5199803

PubChem CID: 168291206

Max Phase: Preclinical

Molecular Formula: C32H30N2O8

Molecular Weight: 570.60

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)CNc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)ccc1OCCN1CCC=C(C(=O)O)C1

Standard InChI:  InChI=1S/C32H30N2O8/c1-19-15-21(6-11-27(19)41-14-13-34-12-2-3-22(18-34)31(38)39)26(37)17-33-30-25-10-9-24(36)16-28(25)42-32(40)29(30)20-4-7-23(35)8-5-20/h3-11,15-16,33,35-36H,2,12-14,17-18H2,1H3,(H,38,39)

Standard InChI Key:  KPQNZYYSEZBIEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199803

   ---

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: 570.60

Molecular Weight (Monoisotopic): 570.2002

AlogP: 4.57

#Rotatable Bonds: 10

Polar Surface Area: 149.54

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.90

CX Basic pKa: 7.73

CX LogP: 0.85

CX LogD: 0.33

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.10

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