3,3'-((6R,9S,12S,15S,23R,26S,29S,32S)-6,23-dibenzyl-9,26-diisobutyl-15,32-diisopropyl-5,8,11,14,17,22,25,28,31,34-decaoxotetratriacontahydrodipyrrolo[1,2-a:1',2'-p][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-12,29-diyl)dipropan-1-aminium

ID: ALA4211157

Chembl Id: CHEMBL4211157

PubChem CID: 89843275

Max Phase: Preclinical

Molecular Formula: C60H92N12O10

Molecular Weight: 1141.47

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)C2CCCN2C(=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)C2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47?,48?,49-,50-/m0/s1

Standard InChI Key:  IUAYMJGZBVDSGL-FSIALQMJSA-N

Alternative Forms

1. Parent:

   

   ALA4211157

   cyclo[Leu-D-Phe-DL-Pro-Val-Orn-Leu-D-Phe-DL-Pro-Val-Orn]

Molecule Features

Natural Product: Yes

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: 1141.47

Molecular Weight (Monoisotopic): 1140.7059

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