2-hydroxyethyl 4-(5'-fluoro-2'-hydroxy-[1,1'-biphenyl]-3-ylsulfonamido)-2-hydroxybenzoate

ID: ALA5288625

Chembl Id: CHEMBL5288625

Max Phase: Preclinical

Molecular Formula: C21H18FNO7S

Molecular Weight: 447.44

Names and Identifiers

Canonical SMILES:  O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O

Standard InChI:  InChI=1S/C21H18FNO7S/c22-14-4-7-19(25)18(11-14)13-2-1-3-16(10-13)31(28,29)23-15-5-6-17(20(26)12-15)21(27)30-9-8-24/h1-7,10-12,23-26H,8-9H2

Standard InChI Key:  QRDFCYMUXHUTCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288625

   ---

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: 447.44

Molecular Weight (Monoisotopic): 447.0788

AlogP: 2.85

#Rotatable Bonds: 7

Polar Surface Area: 133.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.35

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.95

References

1. Wang Y, Qu C, Liu T, Wang C..  (2020)  PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships.,  203  [PMID:32679452] [10.1016/j.ejmech.2020.112612]

Source

Source(1):

• Scientific Literature