dehydroechinulin

ID: ALA3577258

PubChem CID: 122177586

Max Phase: Preclinical

Molecular Formula: C34H45N3O2

Molecular Weight: 527.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)c(CC=C(C)C)c2c1/C=C1\NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C34H45N3O2/c1-11-34(9,10)31-27(19-28-33(39)35-23(8)32(38)36-28)29-26(17-14-22(6)7)24(15-12-20(2)3)18-25(30(29)37-31)16-13-21(4)5/h11-14,18-19,23,37H,1,15-17H2,2-10H3,(H,35,39)(H,36,38)/b28-19-/t23-/m0/s1

Standard InChI Key:  VFKFPZJHUBATFI-QYSZHFNSSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3577258

   ---

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: 527.75

Molecular Weight (Monoisotopic): 527.3512

AlogP: 7.13

#Rotatable Bonds: 9

Polar Surface Area: 73.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.52

CX Basic pKa: ┄

CX LogP: 7.38

CX LogD: 7.38

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: 1.68

References

1. Meng LH, Du FY, Li XM, Pedpradab P, Xu GM, Wang BG..  (2015)  Rubrumazines A-C, Indolediketopiperazines of the Isoechinulin Class from Eurotium rubrum MA-150, a Fungus Obtained from Marine Mangrove-Derived Rhizospheric Soil.,  78  (4): [PMID:25730346] [10.1021/np5007839]

Source

Source(1):

• Scientific Literature