Isomalyngamides B

ID: ALA5271541

Max Phase: Preclinical

Molecular Formula: C29H47ClN2O6

Molecular Weight: 555.16

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)C/C(=C\C(=O)N1C[C@H](O)CC1=O)OC)OC

Standard InChI:  InChI=1S/C29H47ClN2O6/c1-5-6-7-8-9-11-14-25(37-3)15-12-10-13-16-27(34)31(2)21-23(20-30)17-26(38-4)19-29(36)32-22-24(33)18-28(32)35/h10,12,19-20,24-25,33H,5-9,11,13-18,21-22H2,1-4H3/b12-10+,23-20-,26-19+/t24-,25+/m1/s1

Standard InChI Key:  KGWVAVKMYWVXPB-KYOZZOOHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5271541

   ---

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: 555.16

Molecular Weight (Monoisotopic): 554.3123

AlogP: 5.10

#Rotatable Bonds: 19

Polar Surface Area: 96.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.10

Np Likeness Score: 1.30

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