ID: ALA2334062

Max Phase: Preclinical

Molecular Formula: C20H20N2O7

Molecular Weight: 400.39

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COC(=O)c1cccc2nc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cccc3nc12

Standard InChI:  InChI=1S/C20H20N2O7/c1-9-16(23)17(24)18(25)20(28-9)29-13-8-4-7-12-15(13)22-11-6-3-5-10(14(11)21-12)19(26)27-2/h3-9,16-18,20,23-25H,1-2H3/t9-,16-,17+,18+,20-/m0/s1

Standard InChI Key:  DQMHWXICIWIMRA-WZHKTHIMSA-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: 400.39

Molecular Weight (Monoisotopic): 400.1271

AlogP: 0.78

#Rotatable Bonds: 3

Polar Surface Area: 131.23

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: 1.06

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