ID: ALA5173295

Max Phase: Preclinical

Molecular Formula: C25H35ClF3N5O8S2

Molecular Weight: 690.16

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O

Standard InChI:  InChI=1S/C25H35ClF3N5O8S2/c1-12(2)9-18(23(38)32-17(21(30)36)7-8-43-4)33-22(37)13(3)31-20(35)11-19(24(39)40)34-44(41,42)14-5-6-16(26)15(10-14)25(27,28)29/h5-6,10,12-13,17-19,34H,7-9,11H2,1-4H3,(H2,30,36)(H,31,35)(H,32,38)(H,33,37)(H,39,40)/t13-,17-,18-,19-/m0/s1

Standard InChI Key:  PCDTUOMYVRLEOV-VKOGCVSHSA-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: 690.16

Molecular Weight (Monoisotopic): 689.1568

AlogP: 1.24

#Rotatable Bonds: 17

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: 3.29

CX Basic pKa:

CX LogP: 1.18

CX LogD: -2.25

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -1.01

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