N-(1-morpholinopropan-2-yl)-6-(8-(thiophen-2-yl)-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)benzo[d]thiazol-2-amine

ID: ALA3918552

PubChem CID: 134140223

Max Phase: Preclinical

Molecular Formula: C27H25N7OS2

Molecular Weight: 527.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CN1CCOCC1)Nc1nc2ccc(-n3cnc4cnc5cnc(-c6cccs6)cc5c43)cc2s1

Standard InChI:  InChI=1S/C27H25N7OS2/c1-17(15-33-6-8-35-9-7-33)31-27-32-20-5-4-18(11-25(20)37-27)34-16-30-23-14-29-22-13-28-21(12-19(22)26(23)34)24-3-2-10-36-24/h2-5,10-14,16-17H,6-9,15H2,1H3,(H,31,32)

Standard InChI Key:  BIPRHBIWZRMDCA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3918552

   ---

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: 527.68

Molecular Weight (Monoisotopic): 527.1562

AlogP: 5.44

#Rotatable Bonds: 6

Polar Surface Area: 80.99

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 4.41

CX LogD: 4.34

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.98

References

1. Glatthar R, Stojanovic A, Troxler T, Mattes H, Möbitz H, Beerli R, Blanz J, Gassmann E, Drückes P, Fendrich G, Gutmann S, Martiny-Baron G, Spence F, Hornfeld J, Peel JE, Sparrer H..  (2016)  Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors.,  59  (16): [PMID:27502541] [10.1021/acs.jmedchem.6b00598]

Source

Source(1):

• Scientific Literature