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Compounds
ALA1908225

2-Ethynyl Phenanthrene

ID: ALA1908225

PubChem CID: 21852979

Max Phase: Preclinical

Molecular Formula: C16H10

Molecular Weight: 202.26

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C#Cc1ccc2c(ccc3ccccc32)c1

Standard InChI: InChI=1S/C16H10/c1-2-12-7-10-16-14(11-12)9-8-13-5-3-4-6-15(13)16/h1,3-11H

Standard InChI Key: OEMQNFYGCFXEEJ-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.4161   13.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   14.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   14.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   13.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   12.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   12.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   14.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   14.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   14.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   13.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   14.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   13.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   12.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   12.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   13.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   13.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
 10  1  1  0
  1  2  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 10  9  1  0
 14 10  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  3  0
M  END

Alternative Forms

Parent:

ALA1908225
2-Ethynylphenanthrene

Associated Targets(non-human)

Cyp1a1 Cytochrome P450 1A1 (95 Activities)

Discover Target: Cyp1a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 202.26	Molecular Weight (Monoisotopic): 202.0783	AlogP: 3.97	#Rotatable Bonds: ┄
Polar Surface Area: 0.00	Molecular Species: NEUTRAL	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.10	CX LogD: 4.10
Aromatic Rings: 3	Heavy Atoms: 16	QED Weighted: 0.38	Np Likeness Score: -0.65

References

1. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836] [10.2174/138920005774330639]

Source

Source(1):

Scientific Literature

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