5-Methyl-3-phenyl-2-p-tolyloxy-8,9,10,11-tetrahydro-3H-7-thia-1,3,6-triaza-benzo[c]fluoren-4-one

ID: ALA585679

PubChem CID: 45485166

Max Phase: Preclinical

Molecular Formula: C27H23N3O2S

Molecular Weight: 453.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Oc2nc3c(c(C)nc4sc5c(c43)CCCC5)c(=O)n2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H23N3O2S/c1-16-12-14-19(15-13-16)32-27-29-24-22(26(31)30(27)18-8-4-3-5-9-18)17(2)28-25-23(24)20-10-6-7-11-21(20)33-25/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3

Standard InChI Key:  BRYWBSYHOPNCSQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.8342   -8.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6390   -9.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5576   -5.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9663   -5.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499   -4.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207   -4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3158   -5.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6324   -7.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362   -5.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0120   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6097   -6.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8602   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848   -6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0
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 13 18  1  0
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 17 18  2  0
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  8  9  2  0
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  3  4  1  0
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  6  7  1  0
 31 32  2  0
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 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA585679

   8-Methyl-4-(4-methylphenoxy)-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one

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: 453.57

Molecular Weight (Monoisotopic): 453.1511

AlogP: 6.28

#Rotatable Bonds: 3

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.33

CX LogP: 7.19

CX LogD: 7.19

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.50

References

1. Ren Q, Liang YJ, He H, Fu L, Gu Y..  (2009)  A facile synthesis and biological activity of novel tetrahydrobenzo[4',5']thieno[3',2':5,6]pyrido[4,3-d]pyrimidin-4(3H)-ones.,  19  (23): [PMID:19846302] [10.1016/j.bmcl.2009.09.117]

Source

Source(1):

• Scientific Literature