N-(2-(chloromethylene)-4-methoxy-6-(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl)-7-hydroxy-N-methylpentadec-4-enamide

ID: ALA5267470

Max Phase: Preclinical

Molecular Formula: C29H45ClN2O6

Molecular Weight: 553.14

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(O)C/C=C/CCC(=O)N(C)C/C(=C\Cl)C/C(=C\C(=O)N1CC(OC)=CC1=O)OC

Standard InChI:  InChI=1S/C29H45ClN2O6/c1-5-6-7-8-9-11-14-24(33)15-12-10-13-16-27(34)31(2)21-23(20-30)17-25(37-3)18-28(35)32-22-26(38-4)19-29(32)36/h10,12,18-20,24,33H,5-9,11,13-17,21-22H2,1-4H3/b12-10+,23-20-,25-18+

Standard InChI Key:  OBKZPRQPHKITSE-ICSWWSCWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5267470

   ---

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: 553.14

Molecular Weight (Monoisotopic): 552.2966

AlogP: 5.23

#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: 9.32

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.10

Np Likeness Score: 1.22

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