(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentaazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decaone

ID: ALA5283910

Max Phase: Preclinical

Molecular Formula: C55H95N5O15

Molecular Weight: 1066.38

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O

Standard InChI:  InChI=1S/C55H95N5O15/c1-16-21-26-31-41-46(61)56(11)37(7)52(67)72-43(33-28-23-18-3)48(63)58(13)39(9)54(69)74-45(35-30-25-20-5)50(65)60(15)40(10)55(70)75-44(34-29-24-19-4)49(64)59(14)38(8)53(68)73-42(32-27-22-17-2)47(62)57(12)36(6)51(66)71-41/h36-45H,16-35H2,1-15H3/t36-,37-,38-,39-,40-,41+,42+,43+,44+,45+/m1/s1

Standard InChI Key:  LXXQZAAILPIHSY-XQZCZENMSA-N

Molfile:  

 
     RDKit          2D

 75 75  0  0  0  0  0  0  0  0999 V2000
   -0.7147    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    3.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    2.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -2.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   -6.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -4.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -4.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    5.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    6.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  1  5  1  0
  5  4  1  0
  3  6  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  6 10  1  1
  2 11  2  0
  7 12  2  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
  1 17  1  6
  5 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 19 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  0
 30 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  0
 39 42  1  6
 41 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  1  0
 45 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 47 53  1  0
 53 54  1  0
 53 55  2  0
 54 56  1  1
 54 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 57 61  1  0
 59 62  1  0
 15 62  1  0
 59 63  1  1
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 10 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 22 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283910

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1066.38

Molecular Weight (Monoisotopic): 1065.6825

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. Smith AN, Blackwell DJ, Knollmann BC, Johnston JN..  (2021)  Ring Size as an Independent Variable in Cyclooligomeric Depsipeptide Antiarrhythmic Activity.,  12  (12.0): [PMID:34917258] [10.1021/acsmedchemlett.1c00508]

Source

Source(1):

• Scientific Literature