ID: ALA603175

Max Phase: Preclinical

Molecular Formula: C17H19N5O5

Molecular Weight: 373.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Nc2nc(O)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1

Standard InChI:  InChI=1S/C17H19N5O5/c1-8-2-4-9(5-3-8)19-17-20-14-11(15(26)21-17)18-7-22(14)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H2,19,20,21,26)/t10-,12-,13-,16?/m0/s1

Standard InChI Key:  PFAJSGBHQNJPFQ-MSOSYJBYSA-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: 373.37

Molecular Weight (Monoisotopic): 373.1386

AlogP: 0.20

#Rotatable Bonds: 4

Polar Surface Area: 145.78

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.43

CX Basic pKa: 0.91

CX LogP: 1.07

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: 0.10

References

1. Focher F, Hildebrand C, Freese S, Ciarrocchi G, Noonan T, Sangalli S, Brown N, Spadari S, Wright G..  (1988)  N2-phenyldeoxyguanosine: a novel selective inhibitor of herpes simplex thymidine kinase.,  31  (8): [PMID:2840499] [10.1021/jm00403a004]

Source

Source(1):

• Scientific Literature