ID: ALA4075978

Max Phase: Preclinical

Molecular Formula: C22H23FN6O3S

Molecular Weight: 470.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1

Standard InChI:  InChI=1S/C22H23FN6O3S/c1-16-20(3-2-10-24-16)33(31,32)29-13-11-28(12-14-29)21-9-8-19(26-27-21)22(30)25-15-17-4-6-18(23)7-5-17/h2-10H,11-15H2,1H3,(H,25,30)

Standard InChI Key:  BTLAJERFDZDUGX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 470.53

Molecular Weight (Monoisotopic): 470.1536

AlogP: 1.76

#Rotatable Bonds: 6

Polar Surface Area: 108.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.28

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -2.31

References

1. Llona-Minguez S, Höglund A, Ghassemian A, Desroses M, Calderón-Montaño JM, Burgos Morón E, Valerie NCK, Wiita E, Almlöf I, Koolmeister T, Mateus A, Cazares-Körner C, Sanjiv K, Homan E, Loseva O, Baranczewski P, Darabi M, Mehdizadeh A, Fayezi S, Jemth AS, Warpman Berglund U, Sigmundsson K, Lundbäck T, Jenmalm Jensen A, Artursson P, Scobie M, Helleday T..  (2017)  Piperazin-1-ylpyridazine Derivatives Are a Novel Class of Human dCTP Pyrophosphatase 1 Inhibitors.,  60  (10): [PMID:28508636] [10.1021/acs.jmedchem.7b00182]

2. Llona-Minguez S, Häggblad M, Martens U, Throup A, Loseva O, Jemth AS, Lundgren B, Scobie M, Helleday T..  (2017)  Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 1: Triazoles, triazolopyrimidines, triazinoindoles, quinoline hydrazones and arylpiperazines.,  27  (16): [PMID:28687206] [10.1016/j.bmcl.2017.06.038]

3. Llona-Minguez S, Ghassemian A, Baranczewski P, Desroses M, Koolmeister T, Artursson P, Scobie M, Helleday T..  (2017)  Structure-metabolism-relationships in the microsomal clearance of piperazin-1-ylpyridazines.,  8  (7): [PMID:30108867] [10.1039/C7MD00230K]

Source

Source(1):

• Scientific Literature