6-Methyl-3-(8-piperazin-1-yl-quinolin-2-yl)-7,8-dihydro-6H-9-oxa-1,2,3a,4,6-pentaaza-cyclopenta[a]naphthalene

ID: ALA4561045

PubChem CID: 71202406

Max Phase: Preclinical

Molecular Formula: C21H22N8O

Molecular Weight: 402.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCNCC5)c4n3)nnc21

Standard InChI:  InChI=1S/C21H22N8O/c1-27-11-12-30-19-17(27)13-23-29-20(25-26-21(19)29)15-6-5-14-3-2-4-16(18(14)24-15)28-9-7-22-8-10-28/h2-6,13,22H,7-12H2,1H3

Standard InChI Key:  QLBROIYTIICCKT-UHFFFAOYSA-N

Molfile:  

 
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   24.8914  -21.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7423  -25.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6447  -27.2002    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:

   

   ALA4561045

   10-Methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

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): 402.1917

AlogP: 1.58

#Rotatable Bonds: 2

Polar Surface Area: 83.71

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 1.61

CX LogD: 0.19

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.38

References

1. Martínez-González S, Rodríguez-Arístegui S, Gómez de la Oliva CA, Hernández AI, González Cantalapiedra E, Varela C, García AB, Rabal O, Oyarzabal J, Bischoff JR, Klett J, Albarrán MI, Cebriá A, Ajenjo N, García-Serelde B, Gómez-Casero E, Cuadrado-Urbano M, Cebrián D, Blanco-Aparicio C, Pastor J..  (2019)  Discovery of novel triazolo[4,3-b]pyridazin-3-yl-quinoline derivatives as PIM inhibitors.,  168  [PMID:30802730] [10.1016/j.ejmech.2019.02.022]

Source

Source(1):

• Scientific Literature