2-(4-Amino-2-methoxyphenyl)-5-cyclohexyl-7-methyl-3,5-dihydro-4H-imidazo[4,5-d]pyridazin-4-one

ID: ALA2171421

Chembl Id: CHEMBL2171421

PubChem CID: 136230157

Max Phase: Preclinical

Molecular Formula: C19H23N5O2

Molecular Weight: 353.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1

Standard InChI:  InChI=1S/C19H23N5O2/c1-11-16-17(19(25)24(23-11)13-6-4-3-5-7-13)22-18(21-16)14-9-8-12(20)10-15(14)26-2/h8-10,13H,3-7,20H2,1-2H3,(H,21,22)

Standard InChI Key:  KIURSEWENRYPDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2171421

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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: 353.43

Molecular Weight (Monoisotopic): 353.1852

AlogP: 3.19

#Rotatable Bonds: 3

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.08

CX Basic pKa: 3.31

CX LogP: 2.08

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.89

References

1. Banerjee A, Patil S, Pawar MY, Gullapalli S, Gupta PK, Gandhi MN, Bhateja DK, Bajpai M, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA..  (2012)  Imidazopyridazinones as novel PDE7 inhibitors: SAR and in vivo studies in Parkinson's disease model.,  22  (19): [PMID:22944118] [10.1016/j.bmcl.2012.07.077]

Source

Source(1):

• Scientific Literature