ID: ALA5184919

Max Phase: Preclinical

Molecular Formula: C29H43ClF3N5O8S2

Molecular Weight: 746.27

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)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/C29H43ClF3N5O8S2/c1-15(2)12-22(26(41)37-23(13-16(3)4)27(42)36-20(25(34)40)10-11-47-5)35-24(39)9-8-21(28(43)44)38-48(45,46)17-6-7-19(30)18(14-17)29(31,32)33/h6-7,14-16,20-23,38H,8-13H2,1-5H3,(H2,34,40)(H,35,39)(H,36,42)(H,37,41)(H,43,44)/t20-,21-,22-,23-/m0/s1

Standard InChI Key:  SGWHMGPSQUGNOO-MLCQCVOFSA-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: 746.27

Molecular Weight (Monoisotopic): 745.2194

AlogP: 2.66

#Rotatable Bonds: 20

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: 3.33

CX Basic pKa:

CX LogP: 2.72

CX LogD: -0.70

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.83

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