5-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-pent-3-ene-1,2-diol

ID: ALA296880

Chembl Id: CHEMBL296880

PubChem CID: 14134400

Max Phase: Preclinical

Molecular Formula: C11H14N4O2

Molecular Weight: 234.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2C/C=C\[C@@H](O)CO

Standard InChI:  InChI=1S/C11H14N4O2/c12-11-10-9(3-4-13-11)15(7-14-10)5-1-2-8(17)6-16/h1-4,7-8,16-17H,5-6H2,(H2,12,13)/b2-1-/t8-/m1/s1

Standard InChI Key:  XRBAWOBXAHMXLX-SLYZXXNYSA-N

Alternative Forms

1. Parent:

   

   ALA296880

   5-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-pent-3-ene-1,2-diol

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: 234.26

Molecular Weight (Monoisotopic): 234.1117

AlogP: -0.08

#Rotatable Bonds: 4

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 14.00

CX Basic pKa: 7.47

CX LogP: -0.76

CX LogD: -1.08

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: 0.65

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]

Source

Source(1):

• Scientific Literature