ID: ALA390992

Max Phase: Preclinical

Molecular Formula: C18H18F3N5O5

Molecular Weight: 441.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4OC(F)(F)F)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H18F3N5O5/c19-18(20,21)31-10-4-2-1-3-9(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-/m1/s1

Standard InChI Key:  MRXRQYJLYLCKFO-LSCFUAHRSA-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: 0.05

References

1. Dolezal K, Popa I, Hauserová E, Spíchal L, Chakrabarty K, Novák O, Krystof V, Voller J, Holub J, Strnad M..  (2007)  Preparation, biological activity and endogenous occurrence of N6-benzyladenosines.,  15  (11): [PMID:17418578] [10.1016/j.bmc.2007.03.038]

Source

Source(1):

• Scientific Literature