methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate

ID: ALA5283337

Chembl Id: CHEMBL5283337

Max Phase: Preclinical

Molecular Formula: C18H18O5S2

Molecular Weight: 378.47

Names and Identifiers

Canonical SMILES:  COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1

Standard InChI:  InChI=1S/C18H18O5S2/c1-22-18(19)10-13-2-4-14(5-3-13)23-15-6-8-17(9-7-15)25(20,21)12-16-11-24-16/h2-9,16H,10-12H2,1H3

Standard InChI Key:  YYYRIEDYISPXFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283337

   ---

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: 378.47

Molecular Weight (Monoisotopic): 378.0596

AlogP: 3.08

#Rotatable Bonds: 7

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.61

References

1. Baidya SK, Amin SA, Jha T..  (2021)  Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present.,  213  [PMID:33279289] [10.1016/j.ejmech.2020.113044]

Source

Source(1):

• Scientific Literature