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

ID: ALA3330920

Chembl Id: CHEMBL3330920

PubChem CID: 118713317

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)NC[C@@H](CC(=O)NC[C@H](CC(=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(29-37(3)4)55(73)67-53(39(7)8)60(78)70-28-20-26-49(70)59(77)69-27-19-25-48(69)56(74)64-36-44(31-42-21-15-13-16-22-42)33-50(71)63-35-45(32-43-23-17-14-18-24-43)34-51(72)65-47(61(79)80)30-38(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:  AMTQCYMGYUOCDF-GJIFFBKMSA-N

Alternative Forms

1. Parent:

   

   ALA3330920

   ---

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, 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