ID: ALA490137

Max Phase: Preclinical

Molecular Formula: C12H17NO5

Molecular Weight: 255.27

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC(C)C[C@]12NC(=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]31)O2

Standard InChI:  InChI=1S/C12H17NO5/c1-6(2)4-11-8-12(16,9(15)13-11)7(14)5-10(3,17-8)18-11/h6,8,16H,4-5H2,1-3H3,(H,13,15)/t8-,10+,11+,12+/m0/s1

Standard InChI Key:  DDXFYNDEHYHXPW-JTLRNRKASA-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: 255.27

Molecular Weight (Monoisotopic): 255.1107

AlogP: -0.31

#Rotatable Bonds: 2

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.81

CX Basic pKa:

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 2.58

References

1. Wagner C, Anke H, Sterner O..  (1998)  Rubrobramide, a cytotoxic and phytotoxic metabolite from Cladobotyrum rubrobrunnescens.,  61  (4): [PMID:9625624] [10.1021/np9704967]

Source

Source(1):

• Scientific Literature