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

ID: ALA4215066

Chembl Id: CHEMBL4215066

PubChem CID: 145974862

Max Phase: Preclinical

Molecular Formula: C77H113N15O19

Molecular Weight: 1552.84

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](CC(C)C)NC(=O)[C@H](CO)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/C77H113N15O19/c1-11-46-36-91-24-21-47-30-64(107-7)66(109-9)33-52(47)62(91)28-49(46)29-63-53-34-67(110-10)65(108-8)31-48(53)22-25-92(63)77(106)111-40-45-15-17-50(18-16-45)83-71(100)56(26-42(2)3)87-75(104)60(38-94)88-70(99)55(19-20-68(79)97)85-72(101)57(27-43(4)5)86-69(98)54(14-12-13-23-78)84-74(103)59(37-93)90-76(105)61(39-95)89-73(102)58(82-44(6)96)32-51-35-80-41-81-51/h15-18,30-31,33-35,41-43,46,49,54-63,93-95H,11-14,19-29,32,36-40,78H2,1-10H3,(H2,79,97)(H,80,81)(H,82,96)(H,83,100)(H,84,103)(H,85,101)(H,86,98)(H,87,104)(H,88,99)(H,89,102)(H,90,105)/t46-,49+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1

Standard InChI Key:  VCRSYDJXKJOCMO-JBPORWBSSA-N

Alternative Forms

1. Parent:

   

   ALA4215066

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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: 1552.84

Molecular Weight (Monoisotopic): 1551.8337

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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