ID: ALA5183142

Max Phase: Preclinical

Molecular Formula: C28H40ClF3N6O9S

Molecular Weight: 729.18

Representations

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

Standard InChI:  InChI=1S/C28H40ClF3N6O9S/c1-13(2)10-20(25(42)37-23(14(3)4)26(43)35-15(5)24(33)41)36-22(40)12-34-21(39)9-8-19(27(44)45)38-48(46,47)16-6-7-18(29)17(11-16)28(30,31)32/h6-7,11,13-15,19-20,23,38H,8-10,12H2,1-5H3,(H2,33,41)(H,34,39)(H,35,43)(H,36,40)(H,37,42)(H,44,45)/t15-,19-,20-,23-/m0/s1

Standard InChI Key:  XHPNKAPWXFVQKQ-AEEVCGNZSA-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: 729.18

Molecular Weight (Monoisotopic): 728.2218

AlogP: 0.65

#Rotatable Bonds: 18

Polar Surface Area: 242.96

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.21

CX Basic pKa:

CX LogP: 0.60

CX LogD: -2.85

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.11

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