(6,7-dihydro-2H-pyrazolo[4,3-c]pyridin-5(4H)-yl)(3-(4-fluorophenyl)-2,2-dimethylcyclopropyl)methanone

ID: ALA4225374

Chembl Id: CHEMBL4225374

PubChem CID: 145969671

Max Phase: Preclinical

Molecular Formula: C18H20FN3O

Molecular Weight: 313.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(C(=O)N2CCc3n[nH]cc3C2)C1c1ccc(F)cc1

Standard InChI:  InChI=1S/C18H20FN3O/c1-18(2)15(11-3-5-13(19)6-4-11)16(18)17(23)22-8-7-14-12(10-22)9-20-21-14/h3-6,9,15-16H,7-8,10H2,1-2H3,(H,20,21)

Standard InChI Key:  QVCDNJXDFBDGEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4225374

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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: 313.38

Molecular Weight (Monoisotopic): 313.1590

AlogP: 2.87

#Rotatable Bonds: 2

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.64

CX Basic pKa: 2.10

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -0.91

References

1. Nair RR, Geldenhuys WJ, Piktel D, Sadana P, Gibson LF..  (2018)  Novel compounds that target lipoprotein lipase and mediate growth arrest in acute lymphoblastic leukemia.,  28  (10): [PMID:29650292] [10.1016/j.bmcl.2018.03.061]

Source

Source(1):

• Scientific Literature