(6S,9S,12S,15S,18S,22S,26S,28aS,33aS)-22,26-dibenzyl-12,15-di-sec-butyl-9,18-diisobutyl-6-isopropyldocosahydro-1H-dipyrrolo[2,1-f:2',1'-i][1,4,7,10,13,16,19,22,25]nonaazacyclononacosine-5,8,11,14,17,20,25,28,33(33aH)-nonaone

ID: ALA3331107

Chembl Id: CHEMBL3331107

PubChem CID: 118713435

Max Phase: Preclinical

Molecular Formula: C59H89N9O9

Molecular Weight: 1068.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](Cc2ccccc2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C59H89N9O9/c1-11-38(9)50-56(74)63-44(30-36(5)6)54(72)64-49(37(7)8)59(77)68-28-20-26-47(68)58(76)67-27-19-25-46(67)55(73)62-45(32-41-23-17-14-18-24-41)52(70)60-34-42(31-40-21-15-13-16-22-40)33-48(69)61-43(29-35(3)4)53(71)65-51(39(10)12-2)57(75)66-50/h13-18,21-24,35-39,42-47,49-51H,11-12,19-20,25-34H2,1-10H3,(H,60,70)(H,61,69)(H,62,73)(H,63,74)(H,64,72)(H,65,71)(H,66,75)/t38-,39-,42-,43-,44-,45?,46-,47-,49-,50-,51-/m0/s1

Standard InChI Key:  HKGVMRXDJFRXDZ-CCORNSOOSA-N

Alternative Forms

1. Parent:

   

   ALA3331107

   ---

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: 1068.41

Molecular Weight (Monoisotopic): 1067.6783

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