SID4264403

ID: ALA1522462

Cas Number: 2164-08-1

PubChem CID: 16559

Product Number: L114622, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H18N2O2

Molecular Weight: 234.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2

Standard InChI:  InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)

Standard InChI Key:  ZTMKADLOSYKWCA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.6442   -1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
  2  8  2  0
  3  6  1  0
  3  8  1  0
  3  9  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  5  7  2  0
  5 10  1  0
  7 11  1  0
  9 13  1  0
  9 14  1  0
 10 12  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1522462

   LENACIL

Molecule Features

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: 234.30

Molecular Weight (Monoisotopic): 234.1368

AlogP: 1.53

#Rotatable Bonds: 1

Polar Surface Area: 54.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.45

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

2. Vicentini CB, Guccione S, Giurato L, Ciaccio R, Mares D, Forlani G..  (2005)  Pyrazole derivatives as photosynthetic electron transport inhibitors: new leads and structure-activity relationship.,  53  (10): [PMID:15884806] [10.1021/jf0500029]

3. KUMATA S, YONEYAMA K, OGASAWARA M, TAKEUCHI Y, KONNAI M, NAKAJIMA Y, NAKANO T, YOSHIDA S.  (2001)  Molecular Basis of Resistance to s-Triazine Herbicides in Poa annua L. and Its Photosynthetic Properties under Different Light Conditions,  26  (3): [10.1584/jpestics.26.236]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays