[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine

ID: ALA5286645

Chembl Id: CHEMBL5286645

Max Phase: Preclinical

Molecular Formula: C18H17N3O4S2

Molecular Weight: 403.49

Names and Identifiers

Canonical SMILES:  NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CS4)cc3)cc2)no1

Standard InChI:  InChI=1S/C18H17N3O4S2/c19-9-17-20-18(21-25-17)12-1-3-13(4-2-12)24-14-5-7-16(8-6-14)27(22,23)11-15-10-26-15/h1-8,15H,9-11,19H2

Standard InChI Key:  WHNYBUAYDLDZCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286645

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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: 403.49

Molecular Weight (Monoisotopic): 403.0660

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 108.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.90

CX LogP: 2.10

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.40

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