ID: ALA225947

Max Phase: Preclinical

Molecular Formula: C17H17ClFN5O4

Molecular Weight: 409.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4Cl)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C17H17ClFN5O4/c18-10-3-9(19)2-1-8(10)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1

Standard InChI Key:  QNKQVAZDJWKGBM-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: 409.81

Molecular Weight (Monoisotopic): 409.0953

AlogP: 0.84

#Rotatable Bonds: 5

Polar Surface Area: 125.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 3.72

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.17

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