(2-(4-(3-(4-aminophenyl)-7-hydroxy-2-oxo-2H-chromene-4-carbonyl)phenoxy)ethyl)sulfamic acid

ID: ALA5195371

Chembl Id: CHEMBL5195371

PubChem CID: 168285861

Max Phase: Preclinical

Molecular Formula: C24H20N2O8S

Molecular Weight: 496.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H20N2O8S/c25-16-5-1-14(2-6-16)21-22(19-10-7-17(27)13-20(19)34-24(21)29)23(28)15-3-8-18(9-4-15)33-12-11-26-35(30,31)32/h1-10,13,26-27H,11-12,25H2,(H,30,31,32)

Standard InChI Key:  PATAFNKRVMWVGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195371

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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: 496.50

Molecular Weight (Monoisotopic): 496.0940

AlogP: 2.75

#Rotatable Bonds: 8

Polar Surface Area: 169.16

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.37

CX Basic pKa: 2.92

CX LogP: 1.81

CX LogD: -0.96

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.09

Np Likeness Score: 0.00

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