ID: ALA295657

Max Phase: Preclinical

Molecular Formula: C25H23ClFN3O5S

Molecular Weight: 531.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C25H23ClFN3O5S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(35-24)10-28-23(33)18-13-6-3-4-9-17(13)36-21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1

Standard InChI Key:  ZZONCTBBLSRPDS-HYEGPKIMSA-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: 531.99

Molecular Weight (Monoisotopic): 531.1031

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 113.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -0.43

References

1. Martin JA, Lambert RW, Merrett JH, Parkes KE, Thomas GJ, Baker SJ, Bushnell DJ, Cansfield JE, Dunsdon SJ, Freeman AC, Hopkins RA, Johns IR, Keech E, Simmonite H, Walmsley A, Wong Kai-In P, Holland M..  (2001)  Nucleoside analogues as highly potent and selective inhibitors of herpes simplex virus thymidine kinase.,  11  (13): [PMID:11425530] [10.1016/s0960-894x(01)00256-6]

Source

Source(1):

• Scientific Literature