(S)-6-benzyl-2-((2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)thio)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(4aH)-one

ID: ALA5181202

Chembl Id: CHEMBL5181202

PubChem CID: 124419104

Max Phase: Preclinical

Molecular Formula: C26H28FN5O2S

Molecular Weight: 493.61

Names and Identifiers

Canonical SMILES:  O=C1N=C(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)N=C2CCN(Cc3ccccc3)C[C@H]12

Standard InChI:  InChI=1S/C26H28FN5O2S/c27-20-6-8-21(9-7-20)31-12-14-32(15-13-31)24(33)18-35-26-28-23-10-11-30(17-22(23)25(34)29-26)16-19-4-2-1-3-5-19/h1-9,22H,10-18H2/t22-/m0/s1

Standard InChI Key:  CJDFACCHDJCBFS-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA5181202

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 493.61

Molecular Weight (Monoisotopic): 493.1948

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 68.58

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.29

CX Basic pKa: 6.56

CX LogP: 3.08

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.64

Np Likeness Score: -1.52

References

1. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD..  (2021)  Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors.,  224  [PMID:34274831] [10.1016/j.ejmech.2021.113698]

Source

Source(1):

• Scientific Literature