N'-[(1S)-5-amino-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]pentyl]-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]butanediamide

ID: ALA4796317

Chembl Id: CHEMBL4796317

PubChem CID: 162675821

Max Phase: Preclinical

Molecular Formula: C51H74F2N12O12S

Molecular Weight: 1117.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C51H74F2N12O12S/c1-27(2)23-35(60-44(71)32(13-8-9-19-54)57-39(67)15-16-40(68)61-38-17-21-65(50(76)62-38)49-51(52,53)42(69)37(26-66)77-49)48(75)64-20-10-14-36(64)46(73)63-41(28(3)4)47(74)58-33(18-22-78-5)45(72)59-34(43(55)70)24-29-25-56-31-12-7-6-11-30(29)31/h6-7,11-12,17,21,25,27-28,32-37,41-42,49,56,66,69H,8-10,13-16,18-20,22-24,26,54H2,1-5H3,(H2,55,70)(H,57,67)(H,58,74)(H,59,72)(H,60,71)(H,63,73)(H,61,62,68,76)/t32-,33-,34-,35-,36-,37+,41-,42+,49+/m0/s1

Standard InChI Key:  FREPDJDTHCTIBT-VFRAUONQSA-N

Alternative Forms

1. Parent:

   

   ALA4796317

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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: 1117.29

Molecular Weight (Monoisotopic): 1116.5238

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References

1. Correia, Cristiana, Xavier, Cristina P. R., Duarte, Diana, Ferreira, Abigail, Moreira, Sara, Vasconcelos, M. Helena, Vale, Nuno.  (2020)  Development of potent CPP6-gemcitabine conjugates against human prostate cancer cell line (PC-3),  11  (2): [PMID:33479633] [10.1039/c9md00489k]

Source

Source(1):

• Scientific Literature