(4-(2-(1,7-naphthyridin-7(8H)-yl)ethoxy)-3-methylphenyl)(3-(4-hydroxyphenyl)-7-hydroxy-2H-chromen-4-yl)methanone

ID: ALA5203282

Chembl Id: CHEMBL5203282

PubChem CID: 168292784

Max Phase: Preclinical

Molecular Formula: C33H28N2O5

Molecular Weight: 532.60

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1C=Cc2cccnc2C1

Standard InChI:  InChI=1S/C33H28N2O5/c1-21-17-24(6-11-30(21)39-16-15-35-14-12-23-3-2-13-34-29(23)19-35)33(38)32-27-10-9-26(37)18-31(27)40-20-28(32)22-4-7-25(36)8-5-22/h2-14,17-18,36-37H,15-16,19-20H2,1H3

Standard InChI Key:  IWMRBSFBFQITCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203282

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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: 532.60

Molecular Weight (Monoisotopic): 532.1998

AlogP: 5.85

#Rotatable Bonds: 7

Polar Surface Area: 92.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.16

CX Basic pKa: 5.88

CX LogP: 5.43

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: 0.17

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