ID: ALA5196897

Max Phase: Preclinical

Molecular Formula: C27H38ClF3N6O9S2

Molecular Weight: 747.22

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)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/C27H38ClF3N6O9S2/c1-13(2)10-19(24(41)35-17(23(33)40)8-9-47-3)36-25(42)20(12-21(32)38)34-22(39)7-6-18(26(43)44)37-48(45,46)14-4-5-16(28)15(11-14)27(29,30)31/h4-5,11,13,17-20,37H,6-10,12H2,1-3H3,(H2,32,38)(H2,33,40)(H,34,39)(H,35,41)(H,36,42)(H,43,44)/t17-,18-,19-,20-/m0/s1

Standard InChI Key:  MLNLCOXMRYDCPP-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: 747.22

Molecular Weight (Monoisotopic): 746.1782

AlogP: 0.48

#Rotatable Bonds: 20

Polar Surface Area: 256.95

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.29

CX Basic pKa:

CX LogP: 0.02

CX LogD: -3.41

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -0.77

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