Ac-His-Ser-Ser-Lys-Leu-Gln-Ala-Pro-PABC-Emetine

ID: ALA4205245

Chembl Id: CHEMBL4205245

PubChem CID: 145976847

Max Phase: Preclinical

Molecular Formula: C76H109N15O18

Molecular Weight: 1520.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)OCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)cc1

Standard InChI:  InChI=1S/C76H109N15O18/c1-10-46-37-89-26-22-47-31-63(105-6)65(107-8)34-52(47)61(89)29-49(46)30-62-53-35-66(108-9)64(106-7)32-48(53)23-27-91(62)76(104)109-40-45-16-18-50(19-17-45)83-74(102)60-15-13-25-90(60)75(103)43(4)81-68(96)55(20-21-67(78)95)85-70(98)56(28-42(2)3)86-69(97)54(14-11-12-24-77)84-72(100)58(38-92)88-73(101)59(39-93)87-71(99)57(82-44(5)94)33-51-36-79-41-80-51/h16-19,31-32,34-36,41-43,46,49,54-62,92-93H,10-15,20-30,33,37-40,77H2,1-9H3,(H2,78,95)(H,79,80)(H,81,96)(H,82,94)(H,83,102)(H,84,100)(H,85,98)(H,86,97)(H,87,99)(H,88,101)/t43-,46-,49+,54-,55-,56-,57-,58-,59-,60-,61-,62+/m0/s1

Standard InChI Key:  QSSIHDGPUBOONS-GHPICYSASA-N

Alternative Forms

1. Parent:

   

   ALA4205245

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1520.80

Molecular Weight (Monoisotopic): 1519.8075

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References

1. Akinboye ES, Rosen MD, Bakare O, Denmeade SR..  (2017)  Anticancer activities of emetine prodrugs that are proteolytically activated by the prostate specific antigen (PSA) and evaluation of in vivo toxicity of emetine derivatives.,  25  (24): [PMID:29153549] [10.1016/j.bmc.2017.11.015]

Source

Source(1):

• Scientific Literature