ID: ALA13448

Max Phase: Preclinical

Molecular Formula: C12H20N5O4P

Molecular Weight: 329.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(CCn1cnc2c(O)nc(N)nc21)CCP(=O)(O)O

Standard InChI:  InChI=1S/C12H20N5O4P/c1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18/h7H,3-6H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18)

Standard InChI Key:  UYGTVQNSPBEEPR-UHFFFAOYSA-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: 329.30

Molecular Weight (Monoisotopic): 329.1253

AlogP: 1.10

#Rotatable Bonds: 6

Polar Surface Area: 147.38

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.87

CX Basic pKa: 0.89

CX LogP: 0.05

CX LogD: -2.00

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -0.30

References

1. Guida WC, Elliott RD, Thomas HJ, Secrist JA, Babu YS, Bugg CE, Erion MD, Ealick SE, Montgomery JA..  (1994)  Structure-based design of inhibitors of purine nucleoside phosphorylase. 4. A study of phosphate mimics.,  37  (8): [PMID:8164252] [10.1021/jm00034a008]

2. Niwas S, Chand P, Pathak VP, Montgomery JA..  (1994)  Structure-based design of inhibitors of purine nucleoside phosphorylase. 5. 9-Deazahypoxanthines.,  37  (15): [PMID:8057293] [10.1021/jm00041a027]

Source

Source(1):

• Scientific Literature