(2S,5S,8S,11R,13R,17S,20S,23S,26R,28R)-5,20-bis(3-ammoniopropyl)-11,26-dibenzyl-8,23-diisobutyl-2,17-diisopropyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,16,19,22,25-octaazacyclotriacontane-13,28-diaminium

ID: ALA4212649

Chembl Id: CHEMBL4212649

PubChem CID: 145965783

Max Phase: Preclinical

Molecular Formula: C56H88N12O10

Molecular Weight: 1089.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](N)C(=O)[C@@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C56H88N12O10/c1-31(2)25-43-53(75)63-41(27-35-17-11-9-12-18-35)49(71)37(59)29-45(69)68-48(34(7)8)56(78)62-40(22-16-24-58)52(74)66-44(26-32(3)4)54(76)64-42(28-36-19-13-10-14-20-36)50(72)38(60)30-46(70)67-47(33(5)6)55(77)61-39(21-15-23-57)51(73)65-43/h9-14,17-20,31-34,37-44,47-48H,15-16,21-30,57-60H2,1-8H3,(H,61,77)(H,62,78)(H,63,75)(H,64,76)(H,65,73)(H,66,74)(H,67,70)(H,68,69)/t37-,38-,39-,40-,41+,42+,43-,44-,47-,48-/m0/s1

Standard InChI Key:  MQQQRUYEWYOAJI-SOMBBMMASA-N

Alternative Forms

1. Parent:

   

   ALA4212649

   ---

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: 1089.39

Molecular Weight (Monoisotopic): 1088.6746

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. Wan Y, Stanovych A, Gori D, Zirah S, Kouklovsky C, Alezra V..  (2018)  β,γ-diamino acids as building blocks for new analogues of Gramicidin S: Synthesis and biological activity.,  149  [PMID:29499484] [10.1016/j.ejmech.2018.02.053]

Source

Source(1):

• Scientific Literature