N-{4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-[4-(methylsulfonyl)benzyl]-1,3-thiazol-2-yl}acetamidehydrochloride

ID: ALA2376160

PubChem CID: 21915021

Max Phase: Preclinical

Molecular Formula: C22H26ClN5O3S2

Molecular Weight: 471.61

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.Cl

Standard InChI: InChI=1S/C22H25N5O3S2.ClH/c1-14(28)25-22-27-19(12-7-15-3-8-17(9-4-15)26-21(23)24)20(31-22)13-16-5-10-18(11-6-16)32(2,29)30;/h3-6,8-11H,7,12-13H2,1-2H3,(H4,23,24,26)(H,25,27,28);1H

Standard InChI Key: BGHGHCBEKNPQLJ-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
   16.3563  -14.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6796   -8.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0963   -9.5711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086   -8.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336  -13.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6586  -13.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9155  -12.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2461  -12.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5811  -12.5372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478  -13.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274  -13.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416  -14.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928  -13.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004  -12.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3128  -12.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978  -12.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060  -13.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4904  -12.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6637  -12.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0464  -11.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2644  -11.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483  -11.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0614  -12.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8461  -12.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8898  -13.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449  -11.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9588  -10.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3841  -10.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3833   -9.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6632   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527   -9.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123   -9.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30  3  1  0
  3 33  1  0
M  END

Associated Targets(Human)

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

DAO Tchem D-amino-acid oxidase (802 Activities)

Discover Target: DAO

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: 471.61	Molecular Weight (Monoisotopic): 471.1399	AlogP: 3.19	#Rotatable Bonds: 8
Polar Surface Area: 138.03	Molecular Species: NEUTRAL	HBA: 6	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.25	CX Basic pKa: 7.59	CX LogP: 2.61	CX LogD: 2.46
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.29	Np Likeness Score: -1.17

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N-{4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-[4-(methylsulfonyl)benzyl]-1,3-thiazol-2-yl}acetamidehydrochloride

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

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References

Source