ID: ALA1950285

Max Phase: Preclinical

Molecular Formula: C52H69N7O14S2

Molecular Weight: 1080.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21

Standard InChI:  InChI=1S/C52H69N7O14S2/c1-7-56-38-26-24-34(74(66,67)68)31-36(38)51(3,4)41(56)20-12-9-13-21-42-52(5,6)37-32-35(75(69,70)71)25-27-39(37)57(42)29-17-11-14-22-44(61)54-28-16-10-15-23-45(62)58-30-18-19-40(58)48(63)55-59(33-43(53)60)49(64)46-47(73-46)50(65)72-8-2/h9,12-13,20-21,24-27,31-32,40,46-47H,7-8,10-11,14-19,22-23,28-30,33H2,1-6H3,(H5-,53,54,55,60,61,63,66,67,68,69,70,71)/t40-,46?,47?/m0/s1

Standard InChI Key:  ULWTXUNODKMJAW-CBWOAKADSA-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: 1080.29

Molecular Weight (Monoisotopic): 1079.4344

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. Lee J, Bogyo M..  (2012)  Synthesis and evaluation of aza-peptidyl inhibitors of the lysosomal asparaginyl endopeptidase, legumain.,  22  (3): [PMID:22243962] [10.1016/j.bmcl.2011.12.079]

Source

Source(1):

• Scientific Literature