US9067937, 210

ID: ALA3692832

PubChem CID: 136266756

Max Phase: Preclinical

Molecular Formula: C29H28ClFN6O2

Molecular Weight: 547.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H]1CCCN(c2ccc(Nc3c(C(=O)C4CCC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)nc34)cn2)C1

Standard InChI:  InChI=1S/C29H28ClFN6O2/c30-21-11-17(12-22(31)29(21)39)23-7-8-24-27(36-23)26(20(14-33-24)28(38)16-3-1-4-16)35-19-6-9-25(34-13-19)37-10-2-5-18(32)15-37/h6-9,11-14,16,18,39H,1-5,10,15,32H2,(H,33,35)/t18-/m0/s1

Standard InChI Key:  UPXHQHCSDYKVHA-SFHVURJKSA-N

Molfile:  

     RDKit          2D

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 39  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3692832

   ---

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: 547.03

Molecular Weight (Monoisotopic): 546.1946

AlogP: 5.84

#Rotatable Bonds: 6

Polar Surface Area: 117.26

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.67

CX Basic pKa: 9.87

CX LogP: 5.66

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.50

References

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

Source

Source(1):

• BindingDB Database