3-(benzo[d]thiazol-2-yl)-1-butyl-6-ethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

ID: ALA1097961

PubChem CID: 46886648

Max Phase: Preclinical

Molecular Formula: C18H18N6O2S

Molecular Weight: 382.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(CC)c(=O)nc1-2

Standard InChI:  InChI=1S/C18H18N6O2S/c1-3-5-10-24-15-13(17(25)23(4-2)18(26)21-15)20-14(22-24)16-19-11-8-6-7-9-12(11)27-16/h6-9H,3-5,10H2,1-2H3

Standard InChI Key:  IBLXRLVHYKSNTO-UHFFFAOYSA-N

Molfile:  

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   14.5201   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2680   -1.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4430   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1866   -0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8920   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8284   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8105   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2361    0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2349    0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9479    1.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3794   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0944    0.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0896    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3737    1.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8016    1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3811   -1.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6587    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6562    3.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3695    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8137   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9497   -0.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1097961

   3-(1,3-Benzothiazol-2-yl)-1-butyl-6-ethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

Molecule Features

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: 382.45

Molecular Weight (Monoisotopic): 382.1212

AlogP: 2.40

#Rotatable Bonds: 5

Polar Surface Area: 95.56

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.15

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.76

References

1. Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC..  (2009)  Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties.,  19  (21): [PMID:19786349] [10.1016/j.bmcl.2009.09.021]

Source

Source(1):

• Scientific Literature