corfin

ID: ALA503684

Cas Number: 654058-25-0

PubChem CID: 11344623

Max Phase: Preclinical

Molecular Formula: C13H10O2

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Corfin | 1H-2-Benzopyran-1-one, 3-(1-butynyl)-|654058-25-0|corfin|CHEMBL503684|SCHEMBL9756657|DTXSID50462977

Canonical SMILES:  CCC#Cc1cc2ccccc2c(=O)o1

Standard InChI:  InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,2H2,1H3

Standard InChI Key:  HXCUAJOYXLPFND-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   11.5679  -16.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5667  -17.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2812  -17.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2794  -16.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9944  -16.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9932  -17.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098  -17.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4321  -17.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4333  -16.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122  -16.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075  -18.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1483  -16.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8589  -15.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5710  -15.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874  -15.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
  4  1  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5  6  1  0
  7 11  2  0
  9 12  1  0
  2  3  1  0
 12 13  3  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA503684

   CORFIN

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: 198.22

Molecular Weight (Monoisotopic): 198.0681

AlogP: 2.55

#Rotatable Bonds: ┄

Polar Surface Area: 30.21

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.61

Np Likeness Score: 0.96

References

1. Engelmeier D, Hadacek F, Hofer O, Lutz-Kutschera G, Nagl M, Wurz G, Greger H..  (2004)  Antifungal 3-butylisocoumarins from Asteraceae-Anthemideae.,  67  (1): [PMID:14738379] [10.1021/np0301339]

Source

Source(1):

• Scientific Literature