5'-N-Ethylcarboxamidoadenosine

ID: ALA5078249

Chembl Id: CHEMBL5078249

PubChem CID: 145875774

Max Phase: Preclinical

Molecular Formula: C12H18N6O5

Molecular Weight: 308.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O

Standard InChI:  InChI=1S/C12H16N6O4.H2O/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18;/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16);1H2/t6-,7+,8-,12+;/m0./s1

Standard InChI Key:  YMYJSOCTHBLSFF-QCILGFJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.30

Molecular Weight (Monoisotopic): 308.1233

AlogP: -1.84

#Rotatable Bonds: 3

Polar Surface Area: 148.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.39

CX Basic pKa: 4.92

CX LogP: -2.00

CX LogD: -2.00

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: 0.43

References

1.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte),  [10.6019/CHEMBL5058564]

2. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

3. EUbOPEN.  (2023)  GPCR results for EUbOPEN Chemogenomics Library 3,  [10.6019/CHEMBL5209801]

Source

Source(1):

• EUbOPEN Chemogenomic Library