ID: ALA477129

Max Phase: Preclinical

Molecular Formula: C13H16N2O5

Molecular Weight: 280.28

Molecule Type: Small molecule

Representations

Synonyms (1): Giganticine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCOC(=O)Nc1ccc([C@H](NC(C)=O)C(=O)O)cc1

Standard InChI:  InChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1

Standard InChI Key:  LXZCEJOKBHKJLM-NSHDSACASA-N

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

Properties

Molecular Weight: 280.28

Molecular Weight (Monoisotopic): 280.1059

AlogP: 1.52

#Rotatable Bonds: 5

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.28

CX Basic pKa:

CX LogP: 0.82

CX LogD: -2.61

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -0.82

References

1. Pari K, Rao PJ, Devakumar C, Rastogi JN..  (1998)  A Novel Insect Antifeedant Nonprotein Amino Acid from Calotropis gigantea,  61  (1): [PMID:9548837] [10.1021/np970255z]

Source

Source(1):

• Scientific Literature