ID: ALA5204457

Max Phase: Preclinical

Molecular Formula: C31H44ClF3N6O9S

Molecular Weight: 769.24

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)N1CCC[C@H]1CC(N)=O)C(C)C

Standard InChI:  InChI=1S/C31H44ClF3N6O9S/c1-16(2)12-23(28(45)39-27(17(3)4)29(46)41-11-5-6-18(41)13-24(36)42)38-26(44)15-37-25(43)10-9-22(30(47)48)40-51(49,50)19-7-8-21(32)20(14-19)31(33,34)35/h7-8,14,16-18,22-23,27,40H,5-6,9-13,15H2,1-4H3,(H2,36,42)(H,37,43)(H,38,44)(H,39,45)(H,47,48)/t18-,22-,23-,27-/m0/s1

Standard InChI Key:  QTHGVXWBMQNWSU-CXZWWHDOSA-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: 769.24

Molecular Weight (Monoisotopic): 768.2531

AlogP: 1.52

#Rotatable Bonds: 18

Polar Surface Area: 234.17

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.21

CX Basic pKa:

CX LogP: 0.96

CX LogD: -2.49

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: -0.85

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