ID: ALA1950286

Max Phase: Preclinical

Molecular Formula: C53H71N7O13S2

Molecular Weight: 1078.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/CC2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21

Standard InChI:  InChI=1S/C53H71N7O13S2/c1-7-57-41-27-25-37(74(67,68)69)34-39(41)52(3,4)44(57)21-13-9-10-14-22-45-53(5,6)40-35-38(75(70,71)72)26-28-42(40)58(45)32-18-12-15-23-47(62)55-31-17-11-16-24-48(63)59-33-19-20-43(59)51(66)56-60(36-46(54)61)49(64)29-30-50(65)73-8-2/h9-10,13-14,22,25-30,34-35,43H,7-8,11-12,15-21,23-24,31-33,36H2,1-6H3,(H5-,54,55,56,61,62,66,67,68,69,70,71,72)/b13-9+,14-10+,30-29+,45-22+/t43-/m0/s1

Standard InChI Key:  QDJAHFMABFPHSI-QLNPJXOYSA-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: 1078.32

Molecular Weight (Monoisotopic): 1077.4551

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