3-(2-(anthracen-9-ylmethylene)hydrazinyl)-6-methyl-5H-[1,2,4]triazino[5,6-b]indole

ID: ALA4548914

PubChem CID: 6418917

Max Phase: Preclinical

Molecular Formula: C25H18N6

Molecular Weight: 402.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc2c1[nH]c1nc(N/N=C\c3c4ccccc4cc4ccccc34)nnc12

Standard InChI:  InChI=1S/C25H18N6/c1-15-7-6-12-20-22(15)27-24-23(20)29-31-25(28-24)30-26-14-21-18-10-4-2-8-16(18)13-17-9-3-5-11-19(17)21/h2-14H,1H3,(H2,27,28,30,31)/b26-14-

Standard InChI Key:  BDUKBHXDUOFMQX-WGARJPEWSA-N

Molfile:  

 
     RDKit          2D

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   16.5019  -19.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5013  -18.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970  -18.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6791  -19.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6765  -18.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9715  -18.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2686  -18.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752  -19.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9808  -19.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4548914

   9-anthracenecarbaldehyde (6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.46

Molecular Weight (Monoisotopic): 402.1593

AlogP: 5.57

#Rotatable Bonds: 3

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.58

CX Basic pKa: 4.51

CX LogP: 5.94

CX LogD: 5.92

Aromatic Rings: 6

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: -1.15

References

1. Turku A, Borrel A, Leino TO, Karhu L, Kukkonen JP, Xhaard H..  (2016)  Pharmacophore Model To Discover OX1 and OX2 Orexin Receptor Ligands.,  59  (18): [PMID:27546834] [10.1021/acs.jmedchem.6b00333]

Source

Source(1):

• Scientific Literature