ID: ALA5170327

Max Phase: Preclinical

Molecular Formula: C28H33ClF3N5O8S2

Molecular Weight: 724.18

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=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/C28H33ClF3N5O8S2/c1-46-12-11-20(25(33)40)36-26(41)22(13-16-5-3-2-4-6-16)35-24(39)15-34-23(38)10-9-21(27(42)43)37-47(44,45)17-7-8-19(29)18(14-17)28(30,31)32/h2-8,14,20-22,37H,9-13,15H2,1H3,(H2,33,40)(H,34,38)(H,35,39)(H,36,41)(H,42,43)/t20-,21-,22-/m0/s1

Standard InChI Key:  VSAHFRSRYYEUGN-FKBYEOEOSA-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: 724.18

Molecular Weight (Monoisotopic): 723.1411

AlogP: 1.44

#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: 3.21

CX Basic pKa:

CX LogP: 1.30

CX LogD: -2.15

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -1.05

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