(3-chloro-5-fluorophenyl)(2-(5-fluoropyridin-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)methanone

ID: ALA4098822

Chembl Id: CHEMBL4098822

PubChem CID: 137662068

Max Phase: Preclinical

Molecular Formula: C18H13ClF2N4O

Molecular Weight: 374.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cc(F)cc(Cl)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1

Standard InChI:  InChI=1S/C18H13ClF2N4O/c19-12-5-11(6-14(21)7-12)18(26)24-3-4-25-15(10-24)8-17(23-25)16-2-1-13(20)9-22-16/h1-2,5-9H,3-4,10H2

Standard InChI Key:  PAVOURBCAONWKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4098822

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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: 374.78

Molecular Weight (Monoisotopic): 374.0746

AlogP: 3.53

#Rotatable Bonds: 2

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.96

References

1. Hirose W, Kato Y, Natsutani I, Takata M, Kitaichi M, Imai S, Hayashi S, Arai Y, Hoshino K, Yoshida K..  (2017)  Synthesis and optimization of 4,5,6,7-tetrahydrooxazolo[4,5-c]pyridines as potent and orally-active metabotropic glutamate receptor 5 negative allosteric modulators.,  27  (18): [PMID:28838696] [10.1016/j.bmcl.2017.08.030]

2. Hirose W, Kato Y, Yamamoto T, Kassai M, Takata M, Hayashi S, Arai Y, Imai S, Yoshida K..  (2016)  Synthesis, structure-activity relationships and biological evaluation of 4,5,6,7-tetrahydropyrazolopyrazines as metabotropic glutamate receptor 5 negative allosteric modulators.,  26  (16): [PMID:27432763] [10.1016/j.bmcl.2016.07.019]

Source

Source(1):

• Scientific Literature