ID: ALA1097850

Max Phase: Preclinical

Molecular Formula: C14H19N5O5

Molecular Weight: 337.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19N5O5/c1-8-5-18(14(23)15-13(8)22)12-4-10(11(7-21)24-12)19-6-9(2-3-20)16-17-19/h5-6,10-12,20-21H,2-4,7H2,1H3,(H,15,22,23)/t10-,11+,12+/m0/s1

Standard InChI Key:  CISFLDYVRTXFFW-QJPTWQEYSA-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: 337.34

Molecular Weight (Monoisotopic): 337.1386

AlogP: -1.51

#Rotatable Bonds: 5

Polar Surface Area: 135.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa: 0.49

CX LogP: -1.03

CX LogD: -1.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.16

References

1. 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