ID: ALA2334067

Max Phase: Preclinical

Molecular Formula: C14H19NO6

Molecular Weight: 297.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccc(C(=O)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-3-5-9(15-2)6-4-8/h3-7,10-12,14-18H,1-2H3/t7-,10-,11+,12+,14-/m0/s1

Standard InChI Key:  QTQDEWDRPTZMDX-FNZUUINPSA-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: 297.31

Molecular Weight (Monoisotopic): 297.1212

AlogP: -0.29

#Rotatable Bonds: 3

Polar Surface Area: 108.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa: 3.10

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: 1.51

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