Isomalyngamides A

ID: ALA5274310

Max Phase: Preclinical

Molecular Formula: C30H47ClN2O6

Molecular Weight: 567.17

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)C/C(=C\C(=O)N1CC(OC)=CC1=O)OC)OC

Standard InChI:  InChI=1S/C30H47ClN2O6/c1-6-7-8-9-10-12-15-25(37-3)16-13-11-14-17-28(34)32(2)22-24(21-31)18-26(38-4)19-29(35)33-23-27(39-5)20-30(33)36/h11,13,19-21,25H,6-10,12,14-18,22-23H2,1-5H3/b13-11+,24-21-,26-19+/t25-/m0/s1

Standard InChI Key:  KYTKWBZOTKUPBI-GLRGBWIBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5274310

   ---

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: 567.17

Molecular Weight (Monoisotopic): 566.3123

AlogP: 5.88

#Rotatable Bonds: 20

Polar Surface Area: 85.38

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.32

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: 1.28

References

1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L..  (2020)  Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species.,  201  [PMID:32652435] [10.1016/j.ejmech.2020.112473]

Source

Source(1):

• Scientific Literature