2-(1-(4-Methyl-2-(4-(piperidin-1-yl)phenyl)thiazol-5-yl)ethylidene)hydrazine-1-carboximidamide

ID: ALA4522668

PubChem CID: 155543590

Max Phase: Preclinical

Molecular Formula: C18H24N6S

Molecular Weight: 356.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCC3)cc2)nc1C

Standard InChI:  InChI=1S/C18H24N6S/c1-12-16(13(2)22-23-18(19)20)25-17(21-12)14-6-8-15(9-7-14)24-10-4-3-5-11-24/h6-9H,3-5,10-11H2,1-2H3,(H4,19,20,23)/b22-13+

Standard InChI Key:  XJJSOTZPTFNTDN-LPYMAVHISA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4664  -16.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653  -17.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1733  -17.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8830  -17.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8802  -16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716  -16.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1696  -15.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8293  -14.7180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5744  -13.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7572  -13.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5071  -14.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2748  -13.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784  -13.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956  -13.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638  -12.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981  -12.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0152  -12.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177  -11.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4299  -13.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1731  -18.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641  -18.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619  -19.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677  -20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773  -19.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812  -18.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  6  7  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  3 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522668

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.50

Molecular Weight (Monoisotopic): 356.1783

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 90.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.67

CX LogP: 2.72

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -1.79

References

1. Elsebaei MM, Abutaleb NS, Mahgoub AA, Li D, Hagras M, Mohammad H, Seleem MN, Mayhoub AS..  (2019)  Phenylthiazoles with nitrogenous side chain: An approach to overcome molecular obesity.,  182  [PMID:31446245] [10.1016/j.ejmech.2019.111593]

Source

Source(1):

• Scientific Literature