10-(6-(4-(Pyrrolidin-1-yl)piperidin-1-yl)hexyl)-10H-benzo[b]pyrido[2,3-e][1,4]thiazine

ID: ALA3793866

PubChem CID: 127029435

Max Phase: Preclinical

Molecular Formula: C26H36N4S

Molecular Weight: 436.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCC(N2CCCC2)CC1

Standard InChI:  InChI=1S/C26H36N4S/c1(5-16-28-20-13-22(14-21-28)29-17-7-8-18-29)2-6-19-30-23-10-3-4-11-24(23)31-25-12-9-15-27-26(25)30/h3-4,9-12,15,22H,1-2,5-8,13-14,16-21H2

Standard InChI Key:  MCLOERVVCNFRGV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.0000   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2766   11.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   12.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   11.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   14.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   15.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   16.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   16.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   15.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3793866

   ---

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: 436.67

Molecular Weight (Monoisotopic): 436.2661

AlogP: 5.80

#Rotatable Bonds: 8

Polar Surface Area: 22.61

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.23

CX LogP: 5.15

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.22

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