(R/S)-(4-(4-((Thiiran-2-ylmethyl)sulfonyl)-phenoxy)phenyl)methanamine Hydrochloride

ID: ALA4210512

Chembl Id: CHEMBL4210512

PubChem CID: 132285189

Max Phase: Preclinical

Molecular Formula: C16H18ClNO3S2

Molecular Weight: 335.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1

Standard InChI:  InChI=1S/C16H17NO3S2.ClH/c17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15;/h1-8,15H,9-11,17H2;1H

Standard InChI Key:  DRGIZFGSEKSFIC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.45

Molecular Weight (Monoisotopic): 335.0650

AlogP: 2.83

#Rotatable Bonds: 6

Polar Surface Area: 69.39

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 1.87

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.64

References

1. Nguyen TT, Ding D, Wolter WR, Pérez RL, Champion MM, Mahasenan KV, Hesek D, Lee M, Schroeder VA, Jones JI, Lastochkin E, Rose MK, Peterson CE, Suckow MA, Mobashery S, Chang M..  (2018)  Validation of Matrix Metalloproteinase-9 (MMP-9) as a Novel Target for Treatment of Diabetic Foot Ulcers in Humans and Discovery of a Potent and Selective Small-Molecule MMP-9 Inhibitor That Accelerates Healing.,  61  (19): [PMID:30212201] [10.1021/acs.jmedchem.8b01005]

Source

Source(1):

• Scientific Literature