7-hydroxy-3-(4-hydroxyphenyl)-4-(4-(2-(isoquinolin-2(1H)-yl)ethoxy)benzoyl)-1H-isochromen-1-one

ID: ALA5174813

Chembl Id: CHEMBL5174813

PubChem CID: 168272028

Max Phase: Preclinical

Molecular Formula: C33H25NO6

Molecular Weight: 531.56

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCN2C=Cc3ccccc3C2)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12

Standard InChI:  InChI=1S/C33H25NO6/c35-25-9-5-23(6-10-25)32-30(28-14-11-26(36)19-29(28)33(38)40-32)31(37)22-7-12-27(13-8-22)39-18-17-34-16-15-21-3-1-2-4-24(21)20-34/h1-16,19,35-36H,17-18,20H2

Standard InChI Key:  QLYZYLKQDKMAOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174813

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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: 531.56

Molecular Weight (Monoisotopic): 531.1682

AlogP: 5.97

#Rotatable Bonds: 7

Polar Surface Area: 100.21

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.30

CX Basic pKa: 6.94

CX LogP: 4.88

CX LogD: 4.63

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: 0.26

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