ID: ALA3120851

Max Phase: Preclinical

Molecular Formula: C26H23NO9S

Molecular Weight: 525.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)sc2c(-c3ccccc3)c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccccc3)c21

Standard InChI:  InChI=1S/C26H23NO9S/c1-27-16-14(12-8-4-2-5-9-12)21(35-25-20(31)18(29)19(30)22(36-25)24(32)33)17(28)15(23(16)37-26(27)34)13-10-6-3-7-11-13/h2-11,18-20,22,25,28-31H,1H3,(H,32,33)/t18-,19-,20+,22-,25+/m0/s1

Standard InChI Key:  IHUHIFKVCBIAMM-QDSRYJPQSA-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: 525.54

Molecular Weight (Monoisotopic): 525.1094

AlogP: 1.91

#Rotatable Bonds: 5

Polar Surface Area: 158.68

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: 2.59

CX LogD: -0.96

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: 0.78

References

1. Deng J, Lu C, Li S, Hao H, Li Z, Zhu J, Li Y, Shen Y..  (2014)  p-Terphenyl O-β-glucuronides, DNA topoisomerase inhibitors from Streptomyces sp. LZ35ΔgdmAI.,  24  (5): [PMID:24507923] [10.1016/j.bmcl.2014.01.037]

Source

Source(1):

• Scientific Literature