3-(4-fluorophenyl)-2,2-dimethyl-N-(4-(pyrazin-2-yl)piperazin-1-yl)cyclopropanecarboxamide

ID: ALA4225604

Chembl Id: CHEMBL4225604

PubChem CID: 145968072

Max Phase: Preclinical

Molecular Formula: C20H24FN5O

Molecular Weight: 369.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(C(=O)NN2CCN(c3cnccn3)CC2)C1c1ccc(F)cc1

Standard InChI:  InChI=1S/C20H24FN5O/c1-20(2)17(14-3-5-15(21)6-4-14)18(20)19(27)24-26-11-9-25(10-12-26)16-13-22-7-8-23-16/h3-8,13,17-18H,9-12H2,1-2H3,(H,24,27)

Standard InChI Key:  QPQLSOMRFZEYKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4225604

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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: 369.44

Molecular Weight (Monoisotopic): 369.1965

AlogP: 2.21

#Rotatable Bonds: 4

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.76

CX Basic pKa: 1.55

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.90

Np Likeness Score: -1.17

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