ID: ALA1091719

Max Phase: Preclinical

Molecular Formula: C17H18N6O4

Molecular Weight: 370.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(-c4ccccn4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C17H18N6O4/c1-10-7-22(17(26)19-16(10)25)15-6-13(14(9-24)27-15)23-8-12(20-21-23)11-4-2-3-5-18-11/h2-5,7-8,13-15,24H,6,9H2,1H3,(H,19,25,26)/t13-,14+,15+/m0/s1

Standard InChI Key:  KEBQIHFEQIBHOQ-RRFJBIMHSA-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: 370.37

Molecular Weight (Monoisotopic): 370.1390

AlogP: 0.02

#Rotatable Bonds: 4

Polar Surface Area: 127.92

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa: 0.73

CX LogP: 0.62

CX LogD: 0.62

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.46

References

1. Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S..  (2010)  3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase.,  53  (7): [PMID:20218622] [10.1021/jm901532h]

2. Lin J, Roy V, Wang L, You L, Agrofoglio LA, Deville-Bonne D, McBrayer TR, Coats SJ, Schinazi RF, Eriksson S..  (2010)  3'-(1,2,3-Triazol-1-yl)-3'-deoxythymidine analogs as substrates for human and Ureaplasma parvum thymidine kinase for structure-activity investigations.,  18  (9): [PMID:20378362] [10.1016/j.bmc.2010.03.023]

Source

Source(1):

• Scientific Literature