ID: ALA2334063

Max Phase: Preclinical

Molecular Formula: C24H28N2O10

Molecular Weight: 504.49

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C[C@@H]1O[C@@H](Oc2cccc3nc4c(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/C24H28N2O10/c1-9-17(27)19(29)21(31)23(33-9)35-13-7-3-5-11-15(13)25-12-6-4-8-14(16(12)26-11)36-24-22(32)20(30)18(28)10(2)34-24/h3-10,17-24,27-32H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,23-,24-/m0/s1

Standard InChI Key:  HHDAJEKYCDPELA-MQFMLQFSSA-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: 504.49

Molecular Weight (Monoisotopic): 504.1744

AlogP: -0.80

#Rotatable Bonds: 4

Polar Surface Area: 184.08

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 0.01

CX LogD: 0.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: 0.85

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