ID: ALA5208143

Max Phase: Preclinical

Molecular Formula: C34H32N2O7S

Molecular Weight: 612.70

Representations

Canonical SMILES:  O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C34H32N2O7S/c37-33(26-16-18-31-32(23-26)42-21-20-41-31)35-24-27-11-7-8-14-30(27)34(38)36-28(17-15-25-9-3-1-4-10-25)19-22-44(39,40)43-29-12-5-2-6-13-29/h1-14,16,18-19,22-23,28H,15,17,20-21,24H2,(H,35,37)(H,36,38)/b22-19+/t28-/m0/s1

Standard InChI Key:  CQYBUPZZENVLPV-KGLAKQQASA-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: 612.70

Molecular Weight (Monoisotopic): 612.1930

AlogP: 5.04

#Rotatable Bonds: 12

Polar Surface Area: 120.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: -0.61

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