ID: ALA610237

Max Phase: Preclinical

Molecular Formula: C21H25N5O5S

Molecular Weight: 459.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1OC(n2c(N3CCOCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H25N5O5S/c27-10-14-16(28)17(29)20(31-14)26-18-15(24-21(26)25-6-8-30-9-7-25)19(23-12-22-18)32-11-13-4-2-1-3-5-13/h1-5,12,14,16-17,20,27-29H,6-11H2/t14-,16-,17-,20?/m1/s1

Standard InChI Key:  TXTYWTBDOGCELE-FIALEDGQSA-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: 459.53

Molecular Weight (Monoisotopic): 459.1576

AlogP: 0.57

#Rotatable Bonds: 6

Polar Surface Area: 125.99

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 2.76

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.54

References

1. Tromp RA, Spanjersberg RF, von Frijtag Drabbe Künzel JK, IJzerman AP..  (2005)  Inhibition of nucleoside transport proteins by C8-alkylamine-substituted purines.,  48  (1): [PMID:15634027] [10.1021/jm049303k]

Source

Source(1):

• Scientific Literature