(17S,20S)-12,20-diamino-17-((S)-1-((S)-1-((2S,3S)-1-((S)-1-((S)-2-((S)-1-carboxy-2-phenylethylcarbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylamino)-3-methyl-1-oxopentan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylcarbamoyl)-3,10,19-trioxo-4,9,11,13,18-pentaazadocos-11-en-22-oic acid Tris(hydrotrifluoroacetate)

ID: ALA3787243

PubChem CID: 127030942

Max Phase: Preclinical

Molecular Formula: C64H88F9N15O20

Molecular Weight: 1216.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C58H85N15O14.3C2HF3O2/c1-6-34(5)48(54(83)68-42(29-37-31-61-32-65-37)55(84)73-26-14-18-44(73)52(81)69-43(56(85)86)28-35-15-9-8-10-16-35)71-51(80)41(27-36-19-21-38(74)22-20-36)67-53(82)47(33(3)4)70-50(79)40(66-49(78)39(59)30-46(76)77)17-13-25-63-57(60)72-58(87)64-24-12-11-23-62-45(75)7-2;3*3-2(4,5)1(6)7/h8-10,15-16,19-22,31-34,39-44,47-48,74H,6-7,11-14,17-18,23-30,59H2,1-5H3,(H,61,65)(H,62,75)(H,66,78)(H,67,82)(H,68,83)(H,69,81)(H,70,79)(H,71,80)(H,76,77)(H,85,86)(H4,60,63,64,72,87);3*(H,6,7)/t34-,39-,40-,41-,42-,43-,44-,47-,48-;;;/m0.../s1

Standard InChI Key:  OYZKSNAHCIZXTQ-VRYYAZFDSA-N

Molfile:  

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M  END

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: 1216.41

Molecular Weight (Monoisotopic): 1215.6400

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. Keller M, Kuhn KK, Einsiedel J, Hübner H, Biselli S, Mollereau C, Wifling D, Svobodová J, Bernhardt G, Cabrele C, Vanderheyden PM, Gmeiner P, Buschauer A..  (2016)  Mimicking of Arginine by Functionalized N(ω)-Carbamoylated Arginine As a New Broadly Applicable Approach to Labeled Bioactive Peptides: High Affinity Angiotensin, Neuropeptide Y, Neuropeptide FF, and Neurotensin Receptor Ligands As Examples.,  59  (5): [PMID:26824643] [10.1021/acs.jmedchem.5b01495]

Source

Source(1):

• Scientific Literature