ID: ALA1790422

Max Phase: Preclinical

Molecular Formula: C59H80N8O11S

Molecular Weight: 1109.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc1

Standard InChI:  InChI=1S/C59H80N8O11S/c1-5-36(2)52(67-53(71)37(3)62-54(72)47(60)31-39-14-10-7-11-15-39)58(76)63-43(30-38-12-8-6-9-13-38)35-61-49(32-40-16-22-44(68)23-17-40)56(74)64-48(28-29-79-4)55(73)65-50(33-41-18-24-45(69)25-19-41)57(75)66-51(59(77)78)34-42-20-26-46(70)27-21-42/h6,8-9,12-13,16-27,36-37,39,43,47-52,61,68-70H,5,7,10-11,14-15,28-35,60H2,1-4H3,(H,62,72)(H,63,76)(H,64,74)(H,65,73)(H,66,75)(H,67,71)(H,77,78)/t36-,37+,43+,47+,48+,49+,50+,51+,52+/m1/s1

Standard InChI Key:  FYIDQMCCTJRMHY-SZIQSJBGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1109.40

Molecular Weight (Monoisotopic): 1108.5667

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. St Hilaire PM, Alves LC, Herrera F, Renil M, Sanderson SJ, Mottram JC, Coombs GH, Juliano MA, Juliano L, Arevalo J, Meldal M..  (2002)  Solid-phase library synthesis, screening, and selection of tight-binding reduced peptide bond inhibitors of a recombinant Leishmania mexicana cysteine protease B.,  45  (10): [PMID:11985465] [10.1021/jm0110901]

Source

Source(1):

• Scientific Literature