Lamellarin epselon

ID: ALA3218978

Chembl Id: CHEMBL3218978

PubChem CID: 11238077

Max Phase: Preclinical

Molecular Formula: C30H25NO9

Molecular Weight: 543.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)c(O)c3ccn21

Standard InChI:  InChI=1S/C30H25NO9/c1-35-19-7-6-14(10-22(19)37-3)24-25-17-12-21(36-2)18(32)13-20(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(38-4)29(39-5)28(15)33/h6-13,32-33H,1-5H3

Standard InChI Key:  LFQNCICNJDDNST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3218978

   Lamellarin epsilon

Molecule Features

Natural Product: Yes

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: 543.53

Molecular Weight (Monoisotopic): 543.1529

AlogP: 5.47

#Rotatable Bonds: 6

Polar Surface Area: 121.23

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.94

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.61

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: 0.92

References

1. Pla D, Albericio F, Alvarez M.  (2011)  Progress on lamellarins,  2  (8): [10.1039/C1MD00003A]

Source

Source(1):

• Scientific Literature