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

ID: ALA4764619

Chembl Id: CHEMBL4764619

PubChem CID: 162661206

Max Phase: Preclinical

Molecular Formula: C50H72F2N12O13

Molecular Weight: 1087.19

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C50H72F2N12O13/c1-25(2)21-32(43(71)57-31(42(54)70)13-8-9-18-53)58-46(74)40(27(5)66)62-45(73)34-14-10-19-63(34)47(75)39(26(3)4)61-44(72)33(22-28-23-55-30-12-7-6-11-29(28)30)56-37(67)15-16-38(68)59-36-17-20-64(49(76)60-36)48-50(51,52)41(69)35(24-65)77-48/h6-7,11-12,17,20,23,25-27,31-35,39-41,48,55,65-66,69H,8-10,13-16,18-19,21-22,24,53H2,1-5H3,(H2,54,70)(H,56,67)(H,57,71)(H,58,74)(H,61,72)(H,62,73)(H,59,60,68,76)/t27-,31+,32+,33+,34+,35-,39+,40+,41-,48-/m1/s1

Standard InChI Key:  DHUAZQQIMFDCLG-UAAZZGSWSA-N

Alternative Forms

1. Parent:

   

   ALA4764619

   ---

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: 1087.19

Molecular Weight (Monoisotopic): 1086.5310

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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