4-(3-chloro-4-fluorophenylamino)-6-(pyridin-3-yl-methylamino)-3-cyano-[1,7]-naphthyridine

ID: ALA261238

Chembl Id: CHEMBL261238

Cas Number: 915009-13-1

PubChem CID: 44450544

Max Phase: Preclinical

Molecular Formula: C21H14ClFN6

Molecular Weight: 404.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(c1cccnc1)c1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1

Standard InChI:  InChI=1S/C21H14ClFN6/c1-29(15-3-2-6-25-11-15)20-8-16-19(12-27-20)26-10-13(9-24)21(16)28-14-4-5-18(23)17(22)7-14/h2-8,10-12H,1H3,(H,26,28)

Standard InChI Key:  CUIQYXHABOOZFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA261238

   Tpl2-IN-I

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: 404.84

Molecular Weight (Monoisotopic): 404.0953

AlogP: 5.20

#Rotatable Bonds: 4

Polar Surface Area: 77.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.30

CX LogP: 4.00

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.92

References

1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

2. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

Source

Source(1):

• Scientific Literature