4-(5-chloro-4-{3-[(propan-2-yloxy)carbonyl]phenyl}thiophene-2-sulfonamido)-2-hydroxybenzoic acid

ID: ALA5272966

Chembl Id: CHEMBL5272966

Max Phase: Preclinical

Molecular Formula: C21H18ClNO7S2

Molecular Weight: 495.96

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)c1cccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)sc2Cl)c1

Standard InChI:  InChI=1S/C21H18ClNO7S2/c1-11(2)30-21(27)13-5-3-4-12(8-13)16-10-18(31-19(16)22)32(28,29)23-14-6-7-15(20(25)26)17(24)9-14/h3-11,23-24H,1-2H3,(H,25,26)

Standard InChI Key:  FKDJWDCUPAPLTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272966

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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: 495.96

Molecular Weight (Monoisotopic): 495.0213

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 130.00

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: ┄

CX LogP: 5.61

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.02

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