SID50113098

ID: ALA1901616

Cas Number: 962-58-3

PubChem CID: 13754

Max Phase: Preclinical

Molecular Formula: C12H21N2O4P

Molecular Weight: 288.28

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1

Standard InChI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

Standard InChI Key: VBLJFQYCTRKKKF-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.8633   -0.3866    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  8  1  0
  3 13  1  0
  4 14  1  0
  6  8  2  0
  6  9  1  0
  7  9  2  0
  7 11  1  0
  8 10  1  0
  9 12  1  0
 10 11  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
M  END

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

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

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: 288.28	Molecular Weight (Monoisotopic): 288.1239	AlogP: 3.47	#Rotatable Bonds: 7
Polar Surface Area: 70.54	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.81	CX LogP: 3.38	CX LogD: 3.38
Aromatic Rings: 1	Heavy Atoms: 19	QED Weighted: 0.72	Np Likeness Score: -0.53

References

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SID50113098

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source