Acetic acid-(1S,26S,27R)-26-acetoxy-27-acetylamino-1-((R)-1-acetylamino-ethyl)-octacosa-3,6,9,12,15,18-hexaenyl ester

ID: ALA510466

PubChem CID: 44570363

Max Phase: Preclinical

Molecular Formula: C38H60N2O6

Molecular Weight: 640.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C)[C@H](C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O

Standard InChI:  InChI=1S/C38H60N2O6/c1-31(39-33(3)41)37(45-35(5)43)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-38(46-36(6)44)32(2)40-34(4)42/h7,9-10,12-13,15-16,18-19,21,25,27,31-32,37-38H,8,11,14,17,20,22-24,26,28-30H2,1-6H3,(H,39,41)(H,40,42)/b9-7-,12-10-,15-13-,18-16-,21-19-,27-25-/t31-,32-,37+,38+/m1/s1

Standard InChI Key:  YCZUQDXIWXWSSQ-JXNDVWHMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA510466

   [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate

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: 640.91

Molecular Weight (Monoisotopic): 640.4451

AlogP: 7.92

#Rotatable Bonds: 25

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.86

CX LogD: 6.86

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: 1.01

References

1. Tsukamoto S, Takeuchi T, Rotinsulu H, Mangindaan RE, van Soest RW, Ukai K, Kobayashi H, Namikoshi M, Ohta T, Yokosawa H..  (2008)  Leucettamol A: a new inhibitor of Ubc13-Uev1A interaction isolated from a marine sponge, Leucetta aff. microrhaphis.,  18  (24): [PMID:19006668] [10.1016/j.bmcl.2008.10.110]

Source

Source(1):

• Scientific Literature