2-Amino-9-(4-hydroxy-but-2-ynyl)-1,9-dihydro-purin-6-one

ID: ALA310692

Chembl Id: CHEMBL310692

PubChem CID: 135538665

Max Phase: Preclinical

Molecular Formula: C9H9N5O2

Molecular Weight: 219.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(O)c2ncn(CC#CCO)c2n1

Standard InChI:  InChI=1S/C9H9N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,3-4H2,(H3,10,12,13,16)

Standard InChI Key:  HFKSYQGBGPXZSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA310692

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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

Calculated Properties

Molecular Weight: 219.20

Molecular Weight (Monoisotopic): 219.0756

AlogP: -0.89

#Rotatable Bonds: 1

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.60

CX Basic pKa: 1.14

CX LogP: -0.15

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.54

Np Likeness Score: -0.63

References

1. Ashton WT, Meurer LC, Cantone CL, Field AK, Hannah J, Karkas JD, Liou R, Patel GF, Perry HC, Wagner AF..  (1988)  Synthesis and antiherpetic activity of (+/-)-9-[[(Z)-2-(hydroxymethyl)cyclopropyl]methyl]guanine and related compounds.,  31  (12): [PMID:2848125] [10.1021/jm00120a010]

2. Phadtare S, Kessel D, Corbett TH, Renis HE, Court BA, Zimlicka J..  (1991)  Unsaturated and carbocyclic nucleoside analogues: synthesis, antitumor, and antiviral activity.,  34  (1): [PMID:1992143] [10.1021/jm00105a064]

Source

Source(1):

• Scientific Literature