(S)-2-((S)-4-((S)-4-((S)-1-((S)-1-((S)-2-((S)-2-((2S,3S)-2-((2S,3S)-2-amino-3-methylpentanamido)-3-methylpentanamido)-4-methylpentanamido)-3-methylbutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)-5-phenylpentanamido)-5-phenylpentanamido)-4-methylpentanoic acid

ID: ALA4090887

PubChem CID: 137644715

Max Phase: Preclinical

Molecular Formula: C61H95N9O10

Molecular Weight: 1114.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C61H95N9O10/c1-11-40(9)52(62)57(75)68-54(41(10)12-2)58(76)66-46(33-37(3)4)55(73)67-53(39(7)8)60(78)70-32-20-26-49(70)59(77)69-31-19-25-48(69)56(74)64-45(36-43-23-17-14-18-24-43)28-29-50(71)63-44(35-42-21-15-13-16-22-42)27-30-51(72)65-47(61(79)80)34-38(5)6/h13-18,21-24,37-41,44-49,52-54H,11-12,19-20,25-36,62H2,1-10H3,(H,63,71)(H,64,74)(H,65,72)(H,66,76)(H,67,73)(H,68,75)(H,79,80)/t40-,41-,44-,45-,46-,47-,48-,49-,52-,53-,54-/m0/s1

Standard InChI Key:  JHOBEGDNEVXBEN-PPSLLKGVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4090887

   ---

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: 1114.48

Molecular Weight (Monoisotopic): 1113.7202

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. Jędrzejczak K, Hrynczyszyn P, Szczesio M, Artym J, Jastrząbek T, Kocięba M, Główka M, Huben K, Kochanowska I, Zimecki M, Zabrocki J, Jankowski S, Kolesińska B..  (2017)  Synthesis and biological activity of cyclolinopeptide A analogues modified with γ4-bis(homo-phenylalanine).,  25  (16): [PMID:28662964] [10.1016/j.bmc.2017.05.063]

Source

Source(1):

• Scientific Literature