Trans-1-(6-(6-(1-((S)-2-(2-(2-amino-2-oxoethyl)-2-((2R,3R)-3-(ethoxycarbonyl)oxirane-2-carbonyl)hydrazinecarbonyl)pyrrolidine-1-carbonyl)cyclopropylamino)-6-oxohexylamino)-6-oxohexyl)-2-(-5-(1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium-2-yl)penta-2,4-dienylidene)-3,3-dimethylindoline-5-sulfonate

ID: ALA1950288

PubChem CID: 57390949

Max Phase: Preclinical

Molecular Formula: C56H74N8O15S2

Molecular Weight: 1163.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)CCCCCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc32)CC1

Standard InChI:  InChI=1S/C56H74N8O15S2/c1-7-61-40-26-24-36(80(72,73)74)33-38(40)54(3,4)43(61)20-12-9-13-21-44-55(5,6)39-34-37(81(75,76)77)25-27-41(39)62(44)31-17-11-15-22-46(66)58-30-16-10-14-23-47(67)59-56(28-29-56)53(71)63-32-18-19-42(63)50(68)60-64(35-45(57)65)51(69)48-49(79-48)52(70)78-8-2/h9,12-13,20-21,24-27,33-34,42,48-49H,7-8,10-11,14-19,22-23,28-32,35H2,1-6H3,(H6-,57,58,59,60,65,66,67,68,72,73,74,75,76,77)/t42-,48+,49+/m0/s1

Standard InChI Key:  BFWFEMREEKAKFM-FVKJYKRZSA-N

Molfile:  

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M  CHG  2  11   1  58  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1950288

   1-[6-[[6-[[1-[(2S)-2-[[(2-amino-2-oxoethyl)-[(2R,3R)-3-ethoxycarbonyloxirane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-

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

Calculated Properties

Molecular Weight: 1163.38

Molecular Weight (Monoisotopic): 1162.4715

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