ID: ALA5186294

Max Phase: Preclinical

Molecular Formula: C17H15ClF3NO4S

Molecular Weight: 421.82

Representations

Canonical SMILES:  O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C17H15ClF3NO4S/c18-14-8-7-12(10-13(14)17(19,20)21)27(25,26)22-15(16(23)24)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15,22H,6,9H2,(H,23,24)/t15-/m0/s1

Standard InChI Key:  MRCMNWQMINJPCR-HNNXBMFYSA-N

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

Properties

Molecular Weight: 421.82

Molecular Weight (Monoisotopic): 421.0362

AlogP: 3.72

#Rotatable Bonds: 7

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa:

CX LogP: 4.43

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.16

References

1. Tabuse H, Abe-Sato K, Kanazawa H, Yashiro M, Tamura Y, Kamitani M, Hitaka K, Gunji E, Mitani A, Kojima N, Oka Y..  (2022)  Discovery of Highly Potent and Selective Matrix Metalloproteinase-7 Inhibitors by Hybridizing the S1' Subsite Binder with Short Peptides.,  65  (19.0): [PMID:36137271] [10.1021/acs.jmedchem.2c01088]

Source

Source(1):

• Scientific Literature