ID: ALA489467

Max Phase: Preclinical

Molecular Formula: C18H18F3N5O5

Molecular Weight: 441.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H]1O[C@H](n2cnc3c(NCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H18F3N5O5/c19-18(20,21)31-10-3-1-9(2-4-10)5-22-15-12-16(24-7-23-15)26(8-25-12)17-14(29)13(28)11(6-27)30-17/h1-4,7-8,11,13-14,17,27-29H,5-6H2,(H,22,23,24)/t11-,13-,14-,17-/m0/s1

Standard InChI Key:  SSQVUUSLAFSAAE-MJFSBKNWSA-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: 441.37

Molecular Weight (Monoisotopic): 441.1260

AlogP: 0.95

#Rotatable Bonds: 6

Polar Surface Area: 134.78

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 3.72

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: 0.11

References

1. Trávnícek Z, Mikulík J, Cajan M, Zboril R, Popa I..  (2008)  Novel iron complexes bearing N6-substituted adenosine derivatives: synthesis, magnetic, 57Fe Mössbauer, DFT, and in vitro cytotoxicity studies.,  16  (18): [PMID:18723360] [10.1016/j.bmc.2008.07.082]

Source

Source(1):

• Scientific Literature