US9067937, 215

ID: ALA3692837

PubChem CID: 136266763

Max Phase: Preclinical

Molecular Formula: C28H28Cl2N6O2

Molecular Weight: 551.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H28Cl2N6O2/c1-15(2)27(37)19-13-32-23-7-6-22(16-10-20(29)28(38)21(30)11-16)35-26(23)25(19)34-18-5-8-24(33-12-18)36-9-3-4-17(31)14-36/h5-8,10-13,15,17,38H,3-4,9,14,31H2,1-2H3,(H,32,34)/t17-/m1/s1

Standard InChI Key:  QZTXNSSAKJQZGD-QGZVFWFLSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3692837

   ---

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: 551.48

Molecular Weight (Monoisotopic): 550.1651

AlogP: 6.21

#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: 6.12

CX LogD: 6.10

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.17

References

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

Source

Source(1):

• BindingDB Database