ID: ALA5169356

Max Phase: Preclinical

Molecular Formula: C30H42ClF3N6O9S

Molecular Weight: 755.21

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]1C(N)=O)C(C)C

Standard InChI:  InChI=1S/C30H42ClF3N6O9S/c1-15(2)12-21(27(44)38-25(16(3)4)28(45)40-11-5-6-22(40)26(35)43)37-24(42)14-36-23(41)10-9-20(29(46)47)39-50(48,49)17-7-8-19(31)18(13-17)30(32,33)34/h7-8,13,15-16,20-22,25,39H,5-6,9-12,14H2,1-4H3,(H2,35,43)(H,36,41)(H,37,42)(H,38,44)(H,46,47)/t20-,21-,22-,25-/m0/s1

Standard InChI Key:  WONMZRKDYXHZOT-UEOMBKFZSA-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: 755.21

Molecular Weight (Monoisotopic): 754.2375

AlogP: 1.13

#Rotatable Bonds: 17

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: 0.87

CX LogD: -2.58

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.13

Np Likeness Score: -0.88

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