N-(4-bromophenyl)-2-(1-(4-fluorophenyl)-4-oxo-2,4-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-ylthio)acetamide

ID: ALA4553820

Chembl Id: CHEMBL4553820

Max Phase: Preclinical

Molecular Formula: C19H13BrFN5O2S

Molecular Weight: 474.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9,22H,10H2,(H,23,27)

Standard InChI Key:  NIKMWQYDUCMNGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553820

   ---

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: 474.32

Molecular Weight (Monoisotopic): 472.9957

AlogP: 3.69

#Rotatable Bonds: 5

Polar Surface Area: 92.67

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.50

CX Basic pKa: 1.38

CX LogP: 3.09

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.91

References

1. Okesli-Armlovich A, Gupta A, Jimenez M, Auld D, Liu Q, Bassik MC, Khosla C..  (2019)  Discovery of small molecule inhibitors of human uridine-cytidine kinase 2 by high-throughput screening.,  29  (18): [PMID:31420268] [10.1016/j.bmcl.2019.08.010]

Source

Source(1):

• Scientific Literature