ID: ALA2334065

Max Phase: Preclinical

Molecular Formula: C19H18N2O7

Molecular Weight: 386.36

Molecule Type: Small molecule

Representations

Synonyms (1): Izuminoside A
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C19H18N2O7/c1-8-15(22)16(23)17(24)19(27-8)28-12-7-3-6-11-14(12)21-10-5-2-4-9(18(25)26)13(10)20-11/h2-8,15-17,19,22-24H,1H3,(H,25,26)/t8-,15-,16+,17+,19-/m0/s1

Standard InChI Key:  RNQLDRYNCNBADM-FJDUMQFWSA-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: 386.36

Molecular Weight (Monoisotopic): 386.1114

AlogP: 0.69

#Rotatable Bonds: 3

Polar Surface Area: 142.23

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.69

CX Basic pKa:

CX LogP: 1.19

CX LogD: -2.12

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 1.15

References

1. Rusman Y, Oppegard LM, Hiasa H, Gelbmann C, Salomon CE..  (2013)  Solphenazines A-F, glycosylated phenazines from Streptomyces sp. strain DL-93.,  76  (1): [PMID:23317013] [10.1021/np3007606]

2. Guttenberger N, Blankenfeldt W, Breinbauer R..  (2017)  Recent developments in the isolation, biological function, biosynthesis, and synthesis of phenazine natural products.,  25  (22): [PMID:28094222] [10.1016/j.bmc.2017.01.002]

Source

Source(1):

• Scientific Literature