4-(2-Hydroxy-3-octadec-8-enylamino-propoxy)-chromen-2-one

ID: ALA3416682

PubChem CID: 118734249

Max Phase: Preclinical

Molecular Formula: C30H47NO4

Molecular Weight: 485.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C/CCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12

Standard InChI:  InChI=1S/C30H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-24-26(32)25-34-29-23-30(33)35-28-21-18-17-20-27(28)29/h9-10,17-18,20-21,23,26,31-32H,2-8,11-16,19,22,24-25H2,1H3/b10-9+

Standard InChI Key:  VPBBSELCFCVNNT-MDZDMXLPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3416682

   ---

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: 485.71

Molecular Weight (Monoisotopic): 485.3505

AlogP: 7.16

#Rotatable Bonds: 21

Polar Surface Area: 71.70

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 7.33

CX LogD: 4.86

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 0.34

References

1. Misra S, Singh LK, Priyanka, Gupta J, Misra-Bhattacharya S, Katiyar D..  (2015)  Synthesis and biological evaluation of 4-oxycoumarin derivatives as a new class of antifilarial agents.,  94  [PMID:25768703] [10.1016/j.ejmech.2015.02.043]

Source

Source(1):

• Scientific Literature