2-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)hexyl)isoindoline-1,3-dione

ID: ALA3793198

PubChem CID: 127028572

Max Phase: Preclinical

Molecular Formula: C25H23N3O2S

Molecular Weight: 429.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1CCCCCCN1c2ccccc2Sc2cccnc21

Standard InChI:  InChI=1S/C25H23N3O2S/c29-24-18-10-3-4-11-19(18)25(30)28(24)17-8-2-1-7-16-27-20-12-5-6-13-21(20)31-22-14-9-15-26-23(22)27/h3-6,9-15H,1-2,7-8,16-17H2

Standard InChI Key:  HVOQOYLDKVVHHC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.7579   10.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   10.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979   10.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   12.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   11.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   13.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   14.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   14.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   13.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3793198

   ---

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: 429.55

Molecular Weight (Monoisotopic): 429.1511

AlogP: 5.54

#Rotatable Bonds: 7

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.96

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