(S)-N-(1-morpholinopropan-2-yl)-6-(8-(pyridin-4-yl)-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)quinolin-2-amine

ID: ALA3944315

PubChem CID: 134146432

Max Phase: Preclinical

Molecular Formula: C30H28N8O

Molecular Weight: 516.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CN1CCOCC1)Nc1ccc2cc(-n3cnc4cnc5cnc(-c6ccncc6)cc5c43)ccc2n1

Standard InChI:  InChI=1S/C30H28N8O/c1-20(18-37-10-12-39-13-11-37)35-29-5-2-22-14-23(3-4-25(22)36-29)38-19-34-28-17-33-27-16-32-26(15-24(27)30(28)38)21-6-8-31-9-7-21/h2-9,14-17,19-20H,10-13,18H2,1H3,(H,35,36)/t20-/m0/s1

Standard InChI Key:  ZMWQOLGHIDQXCJ-FQEVSTJZSA-N

Molfile:  

     RDKit          2D

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   16.5808   -6.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3944315

   ---

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: 516.61

Molecular Weight (Monoisotopic): 516.2386

AlogP: 4.71

#Rotatable Bonds: 6

Polar Surface Area: 93.88

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.99

CX LogP: 3.34

CX LogD: 3.19

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -1.41

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