6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)-N,N-diethylhexan-1-amine

ID: ALA3792414

PubChem CID: 127028571

Max Phase: Preclinical

Molecular Formula: C21H29N3S

Molecular Weight: 355.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCCCCN1c2ccccc2Sc2cccnc21

Standard InChI:  InChI=1S/C21H29N3S/c1-3-23(4-2)16-9-5-6-10-17-24-18-12-7-8-13-19(18)25-20-14-11-15-22-21(20)24/h7-8,11-15H,3-6,9-10,16-17H2,1-2H3

Standard InChI Key:  BORYBNQNXCBXDX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    5.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    7.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    8.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    9.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   10.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   10.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   11.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   11.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3792414

   ---

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: 355.55

Molecular Weight (Monoisotopic): 355.2082

AlogP: 5.59

#Rotatable Bonds: 9

Polar Surface Area: 19.37

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.33

CX LogP: 5.43

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.39

References

1. Kushwaha K, Kaushik NK, Kaushik N, Chand M, Kaushik R, Choi EH, Jain SC..  (2016)  Novel aminoalkylated azaphenothiazines as potential inhibitors of T98G, H460 and SNU80 cancer cell lines in vitro.,  26  (9): [PMID:27017112] [10.1016/j.bmcl.2016.03.056]

Source

Source(1):

• Scientific Literature