ID: ALA610047

Max Phase: Preclinical

Molecular Formula: C22H29N5O4S

Molecular Weight: 459.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H29N5O4S/c1-2-3-7-10-23-22-26-16-19(27(22)21-18(30)17(29)15(11-28)31-21)24-13-25-20(16)32-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,21,28-30H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17-,18-,21?/m1/s1

Standard InChI Key:  WJQWAYAXBWACGA-GWRCBPMCSA-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: 459.57

Molecular Weight (Monoisotopic): 459.1940

AlogP: 2.33

#Rotatable Bonds: 10

Polar Surface Area: 125.55

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 2.77

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -0.22

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