erinacean

ID: ALA503334

Chembl Id: CHEMBL503334

PubChem CID: 10680590

Max Phase: Preclinical

Molecular Formula: C8H9N5O3

Molecular Weight: 223.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Erinacean | erinacean|CHEMBL503334|RXGSEDHUXCWOJX-UHFFFAOYSA-|InChI=1/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)

Canonical SMILES:  O=C(O)CCNc1ncnc2[nH]c(=O)[nH]c12

Standard InChI:  InChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)

Standard InChI Key:  RXGSEDHUXCWOJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA503334

   ERINACEAN

Molecule Features

Natural Product: Yes

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: 223.19

Molecular Weight (Monoisotopic): 223.0705

AlogP: -0.47

#Rotatable Bonds: 4

Polar Surface Area: 123.76

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.79

CX Basic pKa: 4.18

CX LogP: -1.52

CX LogD: -3.84

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -0.46

References

1. Moon B, Baker BJ, McClintock JB..  (1998)  Purine and nucleoside metabolites from the Antarctic sponge Isodictya erinacea.,  61  (1): [PMID:9461659] [10.1021/np970358h]

Source

Source(1):

• Scientific Literature