N-(8-Guanidino-octyl)-N-(1-phenethyl-piperidin-4-yl)-propionamide

ID: ALA146997

PubChem CID: 44363923

Max Phase: Preclinical

Molecular Formula: C25H43N5O

Molecular Weight: 429.65

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC(=O)N(CCCCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1

Standard InChI: InChI=1S/C25H43N5O/c1-2-24(31)30(18-11-6-4-3-5-10-17-28-25(26)27)23-15-20-29(21-16-23)19-14-22-12-8-7-9-13-22/h7-9,12-13,23H,2-6,10-11,14-21H2,1H3,(H4,26,27,28)

Standard InChI Key: ZZQJYQGXZYPGPW-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0695    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7838   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    1.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 27  1  1  0
  1  2  1  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
M  END

Associated Targets(Human)

MAOA Tclin Monoamine oxidase (395 Activities)

Discover Target: MAOA

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

NISCH Tclin Nischarin (304 Activities)

Discover Target: NISCH

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

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

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: 429.65	Molecular Weight (Monoisotopic): 429.3468	AlogP: 3.76	#Rotatable Bonds: 14
Polar Surface Area: 85.45	Molecular Species: BASE	HBA: 3	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 12.25	CX LogP: 3.38	CX LogD: -0.49
Aromatic Rings: 1	Heavy Atoms: 31	QED Weighted: 0.24	Np Likeness Score: -0.92

References

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N-(8-Guanidino-octyl)-N-(1-phenethyl-piperidin-4-yl)-propionamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

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Calculated Properties

References

Source