ID: ALA3120853

Max Phase: Preclinical

Molecular Formula: C24H22O9

Molecular Weight: 454.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H22O9/c25-15-11-14(12-7-3-1-4-8-12)21(17(26)16(15)13-9-5-2-6-10-13)32-24-20(29)18(27)19(28)22(33-24)23(30)31/h1-11,18-20,22,24-29H,(H,30,31)/t18-,19-,20+,22-,24+/m0/s1

Standard InChI Key:  QQDLPJHEFJKVHT-MJRVOHGCSA-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: 454.43

Molecular Weight (Monoisotopic): 454.1264

AlogP: 1.70

#Rotatable Bonds: 5

Polar Surface Area: 156.91

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 2.41

CX LogD: -1.02

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: 1.41

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