ID: ALA2334059

Max Phase: Preclinical

Molecular Formula: C28H30N2O13

Molecular Weight: 602.55

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C28H30N2O13/c1-10-19(32)21(34)22(35)27(39-10)42-25(37)13-6-4-8-15-17(13)29-16-9-5-7-14(18(16)30-15)26(38)43-28-23(36)24(41-12(3)31)20(33)11(2)40-28/h4-11,19-24,27-28,32-36H,1-3H3/t10-,11-,19-,20-,21+,22+,23+,24+,27-,28-/m0/s1

Standard InChI Key:  DZOLRXLUHPQHDI-SLNKWHCOSA-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: 602.55

Molecular Weight (Monoisotopic): 602.1748

AlogP: -0.68

#Rotatable Bonds: 5

Polar Surface Area: 224.29

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.93

CX Basic pKa:

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: 1.09

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