ID: ALA5189261

Max Phase: Preclinical

Molecular Formula: C26H37ClF3N5O9S2

Molecular Weight: 720.19

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)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/C26H37ClF3N5O9S2/c1-13(2)10-19(23(39)33-17(22(31)38)8-9-45-3)34-24(40)20(12-36)32-21(37)7-6-18(25(41)42)35-46(43,44)14-4-5-16(27)15(11-14)26(28,29)30/h4-5,11,13,17-20,35-36H,6-10,12H2,1-3H3,(H2,31,38)(H,32,37)(H,33,39)(H,34,40)(H,41,42)/t17-,18-,19-,20-/m0/s1

Standard InChI Key:  ALBCHDABRGPJKY-MUGJNUQGSA-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: 720.19

Molecular Weight (Monoisotopic): 719.1673

AlogP: 0.60

#Rotatable Bonds: 19

Polar Surface Area: 234.09

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.28

CX Basic pKa:

CX LogP: 0.42

CX LogD: -3.01

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -0.78

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