ID: ALA2334061

Max Phase: Preclinical

Molecular Formula: C25H28N2O11

Molecular Weight: 532.50

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C[C@@H]1O[C@@H](OC(=O)c2cccc3nc4c(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/C25H28N2O11/c1-9-17(28)19(30)21(32)24(35-9)37-14-8-4-7-13-16(14)27-12-6-3-5-11(15(12)26-13)23(34)38-25-22(33)20(31)18(29)10(2)36-25/h3-10,17-22,24-25,28-33H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,24-,25-/m0/s1

Standard InChI Key:  NWTDQEJBZQIDSM-MDDLDUBOSA-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: 532.50

Molecular Weight (Monoisotopic): 532.1693

AlogP: -1.03

#Rotatable Bonds: 4

Polar Surface Area: 201.15

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 0.17

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: 1.02

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