7-Chloro-4-imino-2-methylsulfanyl-4H-9-thia-1,4a-diaza-fluorene-3-carbonitrile

ID: ALA2297523

PubChem CID: 45029244

Max Phase: Preclinical

Molecular Formula: C12H7ClN4S2

Molecular Weight: 306.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc2sc3cc(Cl)ccc3n2c(=N)c1C#N

Standard InChI:  InChI=1S/C12H7ClN4S2/c1-18-11-7(5-14)10(15)17-8-3-2-6(13)4-9(8)19-12(17)16-11/h2-4,15H,1H3

Standard InChI Key:  DBXRPBBLKKNERM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.5215   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.8574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -2.0091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -3.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   -4.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   -4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -2.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   -3.5821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -5.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -4.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  1  5  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  8  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 13 15  1  0
 15 16  1  0
 17 18  3  0
 12 17  1  0
 11 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2297523

   3-Cyano-8-chloro-4-imino-2-methyl thio pyrimido[2,1-b]benzothiazole

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: 306.80

Molecular Weight (Monoisotopic): 305.9801

AlogP: 3.28

#Rotatable Bonds: 1

Polar Surface Area: 64.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.27

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: -2.32

References

1. Nandekar PP, Tumbi KM, Bansal N, Rathod VP, Labhsetwar LB, Soumya N, Singh S, Sangamwar AT.  (2013)  Chem-bioinformatics and in vitro approaches for candidate optimization: a case study of NSC745689 as a promising antitumor agent,  22  (8): [10.1007/s00044-012-0364-8]

Source

Source(1):

• Scientific Literature