US9067937, 217

ID: ALA3692839

PubChem CID: 136266758

Max Phase: Preclinical

Molecular Formula: C27H32ClFN4O2

Molecular Weight: 499.03

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32ClFN4O2/c1-15(2)26(34)19-13-30-23-10-9-22(17-11-20(28)27(35)21(29)12-17)32-25(23)24(19)31-18-7-5-16(6-8-18)14-33(3)4/h9-13,15-16,18,35H,5-8,14H2,1-4H3,(H,30,31)/t16-,18-

Standard InChI Key:  MMZHSPGVOPSOKD-SAABIXHNSA-N

Molfile:  

     RDKit          2D

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   -6.4904   -4.9525    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 35 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3692839

   ---

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: 499.03

Molecular Weight (Monoisotopic): 498.2198

AlogP: 6.17

#Rotatable Bonds: 7

Polar Surface Area: 78.35

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.66

CX Basic pKa: 9.29

CX LogP: 4.88

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.07

References

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

Source

Source(1):

• BindingDB Database