2-(2,4-Difluoro-phenoxy)-5-methyl-3-phenyl-8,9,10,11-tetrahydro-3H-7-thia-1,3,6-triaza-benzo[c]fluoren-4-one

ID: ALA583227

PubChem CID: 45485160

Max Phase: Preclinical

Molecular Formula: C26H19F2N3O2S

Molecular Weight: 475.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2sc3c(c2c2nc(Oc4ccc(F)cc4F)n(-c4ccccc4)c(=O)c12)CCCC3

Standard InChI:  InChI=1S/C26H19F2N3O2S/c1-14-21-23(22-17-9-5-6-10-20(17)34-24(22)29-14)30-26(33-19-12-11-15(27)13-18(19)28)31(25(21)32)16-7-3-2-4-8-16/h2-4,7-8,11-13H,5-6,9-10H2,1H3

Standard InChI Key:  GQBWTOYYTLFKHQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA583227

   4-(2,4-Difluorophenoxy)-8-methyl-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: 475.52

Molecular Weight (Monoisotopic): 475.1166

AlogP: 6.25

#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: 0.14

CX LogP: 6.96

CX LogD: 6.96

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.79

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