10-(6-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)hexyl)-10H-benzo[b]pyrido[2,3-e][1,4]thiazine

ID: ALA3793777

PubChem CID: 127029434

Max Phase: Preclinical

Molecular Formula: C29H34N4O2S

Molecular Weight: 502.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1

Standard InChI:  InChI=1S/C29H34N4O2S/c1(2-6-15-33-24-8-3-4-9-27(24)36-28-10-7-13-30-29(28)33)5-14-31-16-18-32(19-17-31)21-23-11-12-25-26(20-23)35-22-34-25/h3-4,7-13,20H,1-2,5-6,14-19,21-22H2

Standard InChI Key:  QKQBZIDKURWDHD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3793777

   ---

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: 502.68

Molecular Weight (Monoisotopic): 502.2402

AlogP: 5.79

#Rotatable Bonds: 9

Polar Surface Area: 41.07

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 5.91

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.10

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