ID: ALA608272

Max Phase: Preclinical

Molecular Formula: C14H21N5O4

Molecular Weight: 323.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@H](O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C14H21N5O4/c1-2-3-4-7(20)11-9(21)10(22)14(23-11)19-6-18-8-12(15)16-5-17-13(8)19/h5-7,9-11,14,20-22H,2-4H2,1H3,(H2,15,16,17)/t7-,9+,10-,11-,14?/m1/s1

Standard InChI Key:  ZRIRLSHXQGCCBY-SPOHOZFTSA-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: 323.35

Molecular Weight (Monoisotopic): 323.1594

AlogP: -0.42

#Rotatable Bonds: 5

Polar Surface Area: 139.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.44

CX Basic pKa: 3.94

CX LogP: -0.26

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: 1.49

References

1. Matsuda A, Kosaki H, Saitoh Y, Yoshimura Y, Minakawa N, Nakata H..  (1998)  Nucleosides and nucleotides. 177. 9-(6,7-dideoxy-beta-D-allo-hept-5- ynofuranosyl)adenine: a selective and potent ligand for P3 purinoceptor-like protein.,  41  (15): [PMID:9667957] [10.1021/jm9802822]

Source

Source(1):

• Scientific Literature