1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine

ID: ALA5281328

Chembl Id: CHEMBL5281328

Max Phase: Preclinical

Molecular Formula: C16H17N3O3S2

Molecular Weight: 363.46

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1

Standard InChI:  InChI=1S/C16H17N3O3S2/c17-16(18)19-11-1-3-12(4-2-11)22-13-5-7-15(8-6-13)24(20,21)10-14-9-23-14/h1-8,14H,9-10H2,(H4,17,18,19)

Standard InChI Key:  BZKOBLHHRSTMHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281328

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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: 363.46

Molecular Weight (Monoisotopic): 363.0711

AlogP: 2.67

#Rotatable Bonds: 6

Polar Surface Area: 105.27

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.90

CX LogP: 1.72

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: -0.80

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