ID: ALA5202609

Max Phase: Preclinical

Molecular Formula: C33H30N2O6S

Molecular Weight: 582.68

Representations

Canonical SMILES:  O=C(O)c1ccc(C(=O)NCc2ccccc2C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1

Standard InChI:  InChI=1S/C33H30N2O6S/c36-31(25-16-18-26(19-17-25)33(38)39)34-23-27-11-7-8-14-30(27)32(37)35-28(20-15-24-9-3-1-4-10-24)21-22-42(40,41)29-12-5-2-6-13-29/h1-14,16-19,21-22,28H,15,20,23H2,(H,34,36)(H,35,37)(H,38,39)/b22-21+/t28-/m0/s1

Standard InChI Key:  JQIQYVZFVAXVIP-FRMLODSESA-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: 582.68

Molecular Weight (Monoisotopic): 582.1825

AlogP: 5.03

#Rotatable Bonds: 12

Polar Surface Area: 129.64

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 5.19

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.50

References

1. Jung S, Fuchs N, Grathwol C, Hellmich UA, Wagner A, Diehl E, Willmes T, Sotriffer C, Schirmeister T..  (2022)  New peptidomimetic rhodesain inhibitors with improved selectivity towards human cathepsins.,  238  [PMID:35597010] [10.1016/j.ejmech.2022.114460]

Source

Source(1):

• Scientific Literature