4-(6-Amino-purin-9-yl)-but-2-yn-1-ol

ID: ALA46348

Chembl Id: CHEMBL46348

Cas Number: 114978-79-9

PubChem CID: 451935

Max Phase: Preclinical

Molecular Formula: C9H9N5O

Molecular Weight: 203.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2CC#CCO

Standard InChI:  InChI=1S/C9H9N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h5-6,15H,3-4H2,(H2,10,11,12)

Standard InChI Key:  SRIQEESUOZNCLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA46348

   9-(4-Hydroxy-2-butyn)-adenine

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: 203.21

Molecular Weight (Monoisotopic): 203.0807

AlogP: -0.60

#Rotatable Bonds: 1

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: -0.52

CX LogD: -0.52

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -0.42

References

1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT..  (1988)  Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase.,  31  (9): [PMID:3411600] [10.1021/jm00117a011]

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