US9067937, 201

ID: ALA3692823

PubChem CID: 136266699

Max Phase: Preclinical

Molecular Formula: C28H26Cl2N6O2

Molecular Weight: 549.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H]1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)nc34)cn2)C1

Standard InChI:  InChI=1S/C28H26Cl2N6O2/c29-20-10-16(11-21(30)28(20)38)22-6-7-23-26(35-22)25(19(13-32-23)27(37)15-3-4-15)34-18-5-8-24(33-12-18)36-9-1-2-17(31)14-36/h5-8,10-13,15,17,38H,1-4,9,14,31H2,(H,32,34)/t17-/m1/s1

Standard InChI Key:  NHIOHZSWBYQOAB-QGZVFWFLSA-N

Molfile:  

     RDKit          2D

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  2  1  1  6
  2  3  1  0
  3  4  1  0
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  5  6  1  0
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  7  2  1  0
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  8  9  2  0
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 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 23  1  0
 14 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 34  1  0
 11 37  1  0
 37 38  2  0
 38  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3692823

   ---

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: 549.46

Molecular Weight (Monoisotopic): 548.1494

AlogP: 5.97

#Rotatable Bonds: 6

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: 5.65

CX LogD: 5.64

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.33

References

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

Source

Source(1):

• BindingDB Database