Terezine C

ID: ALA471598

Chembl Id: CHEMBL471598

PubChem CID: 10041796

Max Phase: Preclinical

Molecular Formula: C16H22N2O5

Molecular Weight: 322.36

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Terezine C | Terezine C|(3R,6R)-6-hydroxy-6-[(R)-hydroxy(phenyl)methyl]-3,5-dimethoxy-3-propan-2-yl-1H-pyrazin-2-one|CHEMBL471598|CHEBI:215687

Canonical SMILES:  COC1=N[C@@](OC)(C(C)C)C(=O)N[C@@]1(O)[C@H](O)c1ccccc1

Standard InChI:  InChI=1S/C16H22N2O5/c1-10(2)16(23-4)13(20)17-15(21,14(18-16)22-3)12(19)11-8-6-5-7-9-11/h5-10,12,19,21H,1-4H3,(H,17,20)/t12-,15-,16-/m1/s1

Standard InChI Key:  GOQWKAOJTXJMMW-DAXOMENPSA-N

Alternative Forms

1. Parent:

   

   ALA471598

   TEREZINE C

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: 322.36

Molecular Weight (Monoisotopic): 322.1529

AlogP: 0.58

#Rotatable Bonds: 4

Polar Surface Area: 100.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: 1.39

References

1. Wang Y, Gloer JB, Scott JA, Malloch D..  (1995)  Terezines A-D: new amino acid-derived bioactive metabolites from the coprophilous fungus Sporormiella teretispora.,  58  (1): [PMID:7760082] [10.1021/np50115a011]

Source

Source(1):

• Scientific Literature