N,N-Bis(4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo5,4-b]pyridin-2-ylmethyl)-N-2-pyridylmethylamine

ID: ALA2419963

PubChem CID: 71771037

Max Phase: Preclinical

Molecular Formula: C24H24N6O2S2

Molecular Weight: 492.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(=O)n(CN(Cc3ccccn3)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1

Standard InChI:  InChI=1S/C24H24N6O2S2/c1-14-9-16(3)26-21-19(14)23(31)29(33-21)12-28(11-18-7-5-6-8-25-18)13-30-24(32)20-15(2)10-17(4)27-22(20)34-30/h5-10H,11-13H2,1-4H3

Standard InChI Key:  YJQDHHZYYDXBLP-UHFFFAOYSA-N

Molfile:  

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   17.5111   -8.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6228   -9.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8005   -9.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4670   -9.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6610   -8.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2419963

   2-[[(4,6-Dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one

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: 492.63

Molecular Weight (Monoisotopic): 492.1402

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 85.91

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.90

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.08

References

1. Malinka W, Swiątek P, Sliwińska M, Szponar B, Gamian A, Karczmarzyk Z, Fruziński A..  (2013)  Synthesis of novel isothiazolopyridines and their in vitro evaluation against Mycobacterium and Propionibacterium acnes.,  21  (17): [PMID:23850103] [10.1016/j.bmc.2013.06.027]

Source

Source(1):

• Scientific Literature