ID: ALA2334066

Max Phase: Preclinical

Molecular Formula: C13H16O7

Molecular Weight: 284.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](OC(=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H16O7/c1-6-9(15)10(16)11(17)13(19-6)20-12(18)7-2-4-8(14)5-3-7/h2-6,9-11,13-17H,1H3/t6-,9-,10+,11+,13-/m0/s1

Standard InChI Key:  GDBUPEWJRQHTCI-PGRGYFNBSA-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: 284.26

Molecular Weight (Monoisotopic): 284.0896

AlogP: -0.62

#Rotatable Bonds: 2

Polar Surface Area: 116.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.47

CX Basic pKa:

CX LogP: 0.31

CX LogD: 0.27

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.53

Np Likeness Score: 1.91

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]

Source

Source(1):

• Scientific Literature