2-(6-Amino-5-piperazin-1-yl-pyridazin-3-yl)phenol

ID: ALA4746865

Chembl Id: CHEMBL4746865

PubChem CID: 137045944

Max Phase: Preclinical

Molecular Formula: C14H17N5O

Molecular Weight: 271.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CCNCC1

Standard InChI:  InChI=1S/C14H17N5O/c15-14-12(19-7-5-16-6-8-19)9-11(17-18-14)10-3-1-2-4-13(10)20/h1-4,9,16,20H,5-8H2,(H2,15,18)

Standard InChI Key:  SZKHGLTYXIDOFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746865

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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: 271.32

Molecular Weight (Monoisotopic): 271.1433

AlogP: 0.84

#Rotatable Bonds: 2

Polar Surface Area: 87.30

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.29

CX Basic pKa: 8.97

CX LogP: 0.04

CX LogD: -0.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.53

References

1. Wanior M,Preuss F,Ni X,Krämer A,Mathea S,Göbel T,Heidenreich D,Simonyi S,Kahnt AS,Joerger AC,Knapp S.  (2020)  Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.,  63  (23): [PMID:33216538] [10.1021/acs.jmedchem.0c01242]

2. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source

Source(1):

• Scientific Literature