US9067937, 209

ID: ALA3692831

PubChem CID: 136266759

Max Phase: Preclinical

Molecular Formula: C27H29Cl2FN4O2

Molecular Weight: 531.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN2CC[C@@H](F)C2)CC1

Standard InChI:  InChI=1S/C27H29Cl2FN4O2/c1-15(35)20-12-31-24-7-6-23(17-10-21(28)27(36)22(29)11-17)33-26(24)25(20)32-19-4-2-16(3-5-19)13-34-9-8-18(30)14-34/h6-7,10-12,16,18-19,36H,2-5,8-9,13-14H2,1H3,(H,31,32)/t16-,18-,19-/m1/s1

Standard InChI Key:  OEIGSNUMLJFEAM-BHIYHBOVSA-N

Molfile:  

     RDKit          2D

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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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 22 23  1  0
 23 24  1  1
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 27 15  1  0
 10 28  1  0
 28 29  2  0
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 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:

   

   ALA3692831

   ---

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: 531.46

Molecular Weight (Monoisotopic): 530.1652

AlogP: 6.53

#Rotatable Bonds: 6

Polar Surface Area: 78.35

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.12

CX Basic pKa: 8.08

CX LogP: 4.23

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.07

References

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

Source

Source(1):

• BindingDB Database