ID: ALA3109318

Max Phase: Preclinical

Molecular Formula: C17H16N2O6

Molecular Weight: 344.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@H](Oc2cccc3nc4c(O)cccc4nc23)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C17H16N2O6/c20-7-12-15(22)16(23)17(25-12)24-11-6-2-4-9-14(11)19-8-3-1-5-10(21)13(8)18-9/h1-6,12,15-17,20-23H,7H2/t12-,15-,16+,17+/m1/s1

Standard InChI Key:  FVOWQABXUMZLHH-VZEFYGNVSA-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: 344.32

Molecular Weight (Monoisotopic): 344.1008

AlogP: 0.31

#Rotatable Bonds: 3

Polar Surface Area: 125.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.21

CX Basic pKa: 1.05

CX LogP: 0.82

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: 1.43

References

1. Jansen R, Sood S, Huch V, Kunze B, Stadler M, Müller R..  (2014)  Pyrronazols, metabolites from the myxobacteria Nannocystis pusilla and N. exedens, are unusual chlorinated pyrone-oxazole-pyrroles.,  77  (2): [PMID:24460410] [10.1021/np400877r]

Source

Source(1):

• Scientific Literature