ID: ALA152475

Max Phase: Preclinical

Molecular Formula: C16H19N5O3S

Molecular Weight: 361.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCSCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21

Standard InChI:  InChI=1S/C16H19N5O3S/c22-6-7-25-9-12(23)8-21-10-17-13-14(21)19-16(20-15(13)24)18-11-4-2-1-3-5-11/h1-5,10,12,22-23H,6-9H2,(H2,18,19,20,24)

Standard InChI Key:  ACCBGMZOEFJHJZ-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: 361.43

Molecular Weight (Monoisotopic): 361.1209

AlogP: 1.36

#Rotatable Bonds: 8

Polar Surface Area: 116.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.47

CX Basic pKa: 0.74

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -1.13

References

1. Xu H, Maga G, Focher F, Smith ER, Spadari S, Gambino J, Wright GE..  (1995)  Synthesis, properties, and pharmacokinetic studies of N2-phenylguanine derivatives as inhibitors of herpes simplex virus thymidine kinases.,  38  (1): [PMID:7837239] [10.1021/jm00001a010]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays