ID: ALA5188110

Max Phase: Preclinical

Molecular Formula: C26H37ClF3N5O8S2

Molecular Weight: 704.19

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O

Standard InChI:  InChI=1S/C26H37ClF3N5O8S2/c1-13(2)11-20(24(39)33-18(22(31)37)9-10-44-4)34-23(38)14(3)32-21(36)8-7-19(25(40)41)35-45(42,43)15-5-6-17(27)16(12-15)26(28,29)30/h5-6,12-14,18-20,35H,7-11H2,1-4H3,(H2,31,37)(H,32,36)(H,33,39)(H,34,38)(H,40,41)/t14-,18-,19-,20-/m0/s1

Standard InChI Key:  FVKBMPRUARQTFL-DSYPUSFNSA-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: 704.19

Molecular Weight (Monoisotopic): 703.1724

AlogP: 1.63

#Rotatable Bonds: 18

Polar Surface Area: 213.86

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 1.47

CX LogD: -1.96

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.95

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