(S)-2-((R)-4-((S)-2-((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)-3-phenylpropanamido)-3-benzylbutanamido)-4-methylpentanoic acid

ID: ALA3331104

Chembl Id: CHEMBL3331104

PubChem CID: 118713432

Max Phase: Preclinical

Molecular Formula: C59H91N9O10

Molecular Weight: 1086.43

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](Cc1ccccc1)C(=O)NC[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C59H91N9O10/c1-11-38(9)49(60)55(73)66-51(39(10)12-2)56(74)64-43(29-35(3)4)53(71)65-50(37(7)8)58(76)68-28-20-26-47(68)57(75)67-27-19-25-46(67)54(72)63-44(32-41-23-17-14-18-24-41)52(70)61-34-42(31-40-21-15-13-16-22-40)33-48(69)62-45(59(77)78)30-36(5)6/h13-18,21-24,35-39,42-47,49-51H,11-12,19-20,25-34,60H2,1-10H3,(H,61,70)(H,62,69)(H,63,72)(H,64,74)(H,65,71)(H,66,73)(H,77,78)/t38-,39-,42+,43-,44-,45-,46-,47-,49-,50-,51-/m0/s1

Standard InChI Key:  GQSAQMVXZOCEGL-IUSLSOPRSA-N

Alternative Forms

1. Parent:

   

   ALA3331104

   ---

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: 1086.43

Molecular Weight (Monoisotopic): 1085.6889

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, Artym J, Kocięba M, Zimecki M, Zabrocki J, Jankowski S..  (2014)  Synthesis and biological activity of cyclolinopeptide A analogues modified with γ(3)-bis(homophenylalanine).,  86  [PMID:25203781] [10.1016/j.ejmech.2014.09.014]

Source

Source(1):

• Scientific Literature