US9067937, 208

ID: ALA3692830

PubChem CID: 136981858

Max Phase: Preclinical

Molecular Formula: C27H26ClFN6O2

Molecular Weight: 521.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1Nc1ccc(N2CCC[C@H](N)C2)nc1

Standard InChI:  InChI=1S/C27H26ClFN6O2/c1-2-23(36)18-13-31-22-7-6-21(15-10-19(28)27(37)20(29)11-15)34-26(22)25(18)33-17-5-8-24(32-12-17)35-9-3-4-16(30)14-35/h5-8,10-13,16,37H,2-4,9,14,30H2,1H3,(H,31,33)/t16-/m0/s1

Standard InChI Key:  JKAQVXLBNYSNAD-INIZCTEOSA-N

Molfile:  

     RDKit          2D

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 11 29  1  0
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 31 32  1  0
 31 33  2  0
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 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3692830

   ---

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: 521.00

Molecular Weight (Monoisotopic): 520.1790

AlogP: 5.45

#Rotatable Bonds: 6

Polar Surface Area: 117.26

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.67

CX Basic pKa: 9.87

CX LogP: 5.13

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.50

References

1.  (2015)  1,5-naphthyridine derivatives and MELK inhibitors containing the same, 

Source

Source(1):

• BindingDB Database