US9067937, 95

ID: ALA3692821

PubChem CID: 136266712

Max Phase: Preclinical

Molecular Formula: C26H24Cl2N6O2

Molecular Weight: 523.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H24Cl2N6O2/c1-14(35)18-12-30-22-6-5-21(15-9-19(27)26(36)20(28)10-15)33-25(22)24(18)32-17-4-7-23(31-11-17)34-8-2-3-16(29)13-34/h4-7,9-12,16,36H,2-3,8,13,29H2,1H3,(H,30,32)/t16-/m1/s1

Standard InChI Key:  ABFWLWFSFQECIW-MRXNPFEDSA-N

Molfile:  

     RDKit          2D

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    3.6387   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8077   -5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -5.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7926   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8309   -3.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  8  9  2  0
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 17 18  2  0
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 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 21  1  0
 10 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3692821

   ---

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: 523.42

Molecular Weight (Monoisotopic): 522.1338

AlogP: 5.58

#Rotatable Bonds: 5

Polar Surface Area: 117.26

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.13

CX Basic pKa: 9.87

CX LogP: 4.87

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.31

References

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

Source

Source(1):

• BindingDB Database