Terezine A

ID: ALA469712

Chembl Id: CHEMBL469712

PubChem CID: 462464

Max Phase: Preclinical

Molecular Formula: C15H18N2O3

Molecular Weight: 274.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(C(C)C)c(O)nc1[C@H](O)c1ccccc1

Standard InChI:  InChI=1S/C15H18N2O3/c1-9(2)11-14(19)16-12(15(17-11)20-3)13(18)10-7-5-4-6-8-10/h4-9,13,18H,1-3H3,(H,16,19)/t13-/m1/s1

Standard InChI Key:  PDTASUAKSIEHPZ-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA469712

   TEREZINE A

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: 274.32

Molecular Weight (Monoisotopic): 274.1317

AlogP: 2.40

#Rotatable Bonds: 4

Polar Surface Area: 75.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.60

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: 0.31

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