5-[5-(7-Ethyl-7H-imidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-2,3-dihydro-1H-isoindol-1-one

ID: ALA4545044

PubChem CID: 102593934

Max Phase: Preclinical

Molecular Formula: C23H20FN5O2

Molecular Weight: 417.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cnc2c(-c3ccc(F)c(-c4cc5c(cc4OC)C(=O)N(C)C5)c3)cnnc21

Standard InChI:  InChI=1S/C23H20FN5O2/c1-4-29-12-25-21-18(10-26-27-22(21)29)13-5-6-19(24)16(7-13)17-8-14-11-28(2)23(30)15(14)9-20(17)31-3/h5-10,12H,4,11H2,1-3H3

Standard InChI Key:  XPSAGIQSESMIJK-UHFFFAOYSA-N

Molfile:  

 
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   16.6155  -14.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5630  -13.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4545044

   5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-3H-isoindol-1-one

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: 417.44

Molecular Weight (Monoisotopic): 417.1601

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 73.14

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 14.00

CX Basic pKa: 2.54

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.63

References

1. Owen RM, Blakemore D, Cao L, Flanagan N, Fish R, Gibson KR, Gurrell R, Huh CW, Kammonen J, Mortimer-Cassen E, Nickolls SA, Omoto K, Owen D, Pike A, Pryde DC, Reynolds DS, Roeloffs R, Rose C, Stead C, Takeuchi M, Warmus JS, Watson C..  (2019)  Design and Identification of a Novel, Functionally Subtype Selective GABA_A Positive Allosteric Modulator (PF-06372865).,  62  (12): [PMID:30964988] [10.1021/acs.jmedchem.9b00322]

Source

Source(1):

• Scientific Literature