ID: ALA2334058

Max Phase: Preclinical

Molecular Formula: C26H28N2O12

Molecular Weight: 560.51

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C[C@@H]1O[C@@H](OC(=O)c2cccc3nc4c(C(=O)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cccc4nc23)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C26H28N2O12/c1-9-17(29)19(31)21(33)25(37-9)39-23(35)11-5-3-7-13-15(11)27-14-8-4-6-12(16(14)28-13)24(36)40-26-22(34)20(32)18(30)10(2)38-26/h3-10,17-22,25-26,29-34H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,25-,26-/m0/s1

Standard InChI Key:  JDJDBXTXLCFSLK-KZHZETPVSA-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: 560.51

Molecular Weight (Monoisotopic): 560.1642

AlogP: -1.25

#Rotatable Bonds: 4

Polar Surface Area: 218.22

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: 0.77

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