1-(2-(4-(7-hydroxy-3-(4-hydroxyphenyl)-1-oxo-1H-isochromene-4-carbonyl)phenoxy)ethyl)pyrrolidine-2,5-dione

ID: ALA5207726

Chembl Id: CHEMBL5207726

PubChem CID: 168294342

Max Phase: Preclinical

Molecular Formula: C28H21NO8

Molecular Weight: 499.48

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12

Standard InChI:  InChI=1S/C28H21NO8/c30-18-5-1-17(2-6-18)27-25(21-10-7-19(31)15-22(21)28(35)37-27)26(34)16-3-8-20(9-4-16)36-14-13-29-23(32)11-12-24(29)33/h1-10,15,30-31H,11-14H2

Standard InChI Key:  SJMGCXWKUIFYIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207726

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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: 499.48

Molecular Weight (Monoisotopic): 499.1267

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 134.35

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.47

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 1.87

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.07

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