ID: ALA5170295

Max Phase: Preclinical

Molecular Formula: C28H40ClF3N6O9S2

Molecular Weight: 761.24

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(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/C28H40ClF3N6O9S2/c1-14(2)12-21(26(43)36-18(24(34)41)10-11-48-3)37-25(42)19(6-8-22(33)39)35-23(40)9-7-20(27(44)45)38-49(46,47)15-4-5-17(29)16(13-15)28(30,31)32/h4-5,13-14,18-21,38H,6-12H2,1-3H3,(H2,33,39)(H2,34,41)(H,35,40)(H,36,43)(H,37,42)(H,44,45)/t18-,19-,20-,21-/m0/s1

Standard InChI Key:  AEVIHOOYUWMZLD-TUFLPTIASA-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: 761.24

Molecular Weight (Monoisotopic): 760.1939

AlogP: 0.87

#Rotatable Bonds: 21

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: 3.37

CX Basic pKa:

CX LogP: 0.31

CX LogD: -3.11

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: -0.84

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