Lagunamide C

ID: ALA5282469

Chembl Id: CHEMBL5282469

Max Phase: Preclinical

Molecular Formula: C46H73N5O10

Molecular Weight: 856.11

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H](C)C[C@H]([C@@H](C)CC)OC(=O)[C@H](C)N(C)C1=O

Standard InChI:  InChI=1S/C46H73N5O10/c1-14-27(4)37-24-31(8)36(52)23-22-30(7)45(58)61-40(29(6)16-3)41(54)47-32(9)42(55)51(13)35(25-34-20-18-17-19-21-34)43(56)49(11)26-38(53)48-39(28(5)15-2)44(57)50(12)33(10)46(59)60-37/h17-22,27-29,31-33,35-37,39-40,52H,14-16,23-26H2,1-13H3,(H,47,54)(H,48,53)/b30-22+/t27-,28+,29-,31-,32-,33-,35+,36-,37+,39-,40+/m0/s1

Standard InChI Key:  PMFRUEJPDMDGMJ-KDFBGSKOSA-N

Alternative Forms

1. Parent:

   

   ALA5282469

   ---

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: 856.11

Molecular Weight (Monoisotopic): 855.5357

AlogP: 4.05

#Rotatable Bonds: 8

Polar Surface Area: 191.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.11

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.32

Np Likeness Score: 1.51

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