2-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

ID: ALA202701

Chembl Id: CHEMBL202701

Cas Number: 6736-58-9

PubChem CID: 23190

Product Number: D137666

Max Phase: Preclinical

Molecular Formula: C11H14N4O4

Molecular Weight: 266.26

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Deazaadenosine | 3-DEAZAADENOSINE|6736-58-9|3-deaza-adenosine|3-Deaza Adenosine|Deaza-Ado|(2R,3R,4S,5R)-2-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol|037V4520IY|4-Amino-1-(beta-D-ribofuranosyl)-1H-imidazo(4,5)-pyridine|AD3|3DZA|NSC167897|UNII-037V4520IY|9-Deazaado|NSC-167897|DHCDA|NSC 167897|C^3Ado|1hp0|3-Deazaadenosine, 3-DeazaA|BIDD:GT0703|CHEMBL202701|GTPL5115|SCHEMBL1738519|DTXSID2040941|BDBM82055|MFCD00153951|AKOS024260271|CS-W014048|DB04546|HY-W01333Show More⌵

Canonical SMILES:  Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1

Standard InChI Key:  DBZQFUNLCALWDY-PNHWDRBUSA-N

Alternative Forms

1. Parent:

   

   ALA202701

   3-Deazaadenosine

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: 266.26

Molecular Weight (Monoisotopic): 266.1015

AlogP: -1.37

#Rotatable Bonds: 2

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 7.28

CX LogP: -1.75

CX LogD: -1.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: 1.24

References

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Source

Source(1):

• Scientific Literature