ID: ALA2334060

Max Phase: Preclinical

Molecular Formula: C30H32N2O14

Molecular Weight: 644.59

Molecule Type: Small molecule

Representations

Synonyms (1): Sophenazine C
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](OC(C)=O)[C@H]5O)cccc4nc23)[C@@H]1O

Standard InChI:  InChI=1S/C30H32N2O14/c1-11-21(35)25(43-13(3)33)23(37)29(41-11)45-27(39)15-7-5-9-17-19(15)31-18-10-6-8-16(20(18)32-17)28(40)46-30-24(38)26(44-14(4)34)22(36)12(2)42-30/h5-12,21-26,29-30,35-38H,1-4H3/t11-,12-,21-,22-,23+,24+,25+,26+,29-,30-/m0/s1

Standard InChI Key:  WGUFRJNLVMUOII-CTLOOQFBSA-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: 644.59

Molecular Weight (Monoisotopic): 644.1854

AlogP: -0.11

#Rotatable Bonds: 6

Polar Surface Area: 230.36

Molecular Species: NEUTRAL

HBA: 16

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.95

CX Basic pKa:

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: 0.82

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