11-(2-Methoxy-ethylsulfanyl)-9-methyl-5,6-dihydro-7-thia-8,10-diaza-benzo[c]fluorene

ID: ALA4570915

PubChem CID: 11573711

Max Phase: Preclinical

Molecular Formula: C18H18N2OS2

Molecular Weight: 342.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCSc1nc(C)nc2sc3c(c12)-c1ccccc1CC3

Standard InChI:  InChI=1S/C18H18N2OS2/c1-11-19-17(22-10-9-21-2)16-15-13-6-4-3-5-12(13)7-8-14(15)23-18(16)20-11/h3-6H,7-10H2,1-2H3

Standard InChI Key:  SOLPUSXWJNOZAZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   20.0744   -6.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7838   -5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7838   -5.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0744   -4.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3650   -5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3605   -5.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5851   -6.2206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1011   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5765   -4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537   -4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2902   -5.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4291   -4.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408   -4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7169   -3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3824   -2.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5672   -2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0947   -3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0755   -3.9085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7837   -3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4909   -3.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1991   -3.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9063   -3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4913   -6.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  2  0
  8 11  1  0
  9 13  1  0
 12 10  1  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570915

   16-(2-Methoxyethylsulfanyl)-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene

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: 342.49

Molecular Weight (Monoisotopic): 342.0861

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.62

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: -1.58

References

1. Ali EMH, Abdel-Maksoud MS, Oh CH..  (2019)  Thieno[2,3-d]pyrimidine as a promising scaffold in medicinal chemistry: Recent advances.,  27  (7): [PMID:30826188] [10.1016/j.bmc.2019.02.044]

Source

Source(1):

• Scientific Literature