ID: ALA363845

Max Phase: Preclinical

Molecular Formula: C19H14O7

Molecular Weight: 354.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c(=O)c3c(O)cc4c(c3oc12)[C@@H]1OC[C@]2(CO2)[C@@H]1O4

Standard InChI:  InChI=1S/C19H14O7/c1-22-10-4-2-3-8-14(21)12-9(20)5-11-13(16(12)26-15(8)10)17-18(25-11)19(6-23-17)7-24-19/h2-5,17-18,20H,6-7H2,1H3/t17-,18+,19-/m0/s1

Standard InChI Key:  YAFALMMZMQQINN-OTWHNJEPSA-N

Molecule Features

Natural Product: No

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: 354.31

Molecular Weight (Monoisotopic): 354.0740

AlogP: 2.26

#Rotatable Bonds: 1

Polar Surface Area: 90.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.25

CX Basic pKa:

CX LogP: 2.41

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 2.02

References

1. Heald RA, Dexheimer TS, Vankayalapati H, Siddiqui-Jain A, Szabo LZ, Gleason-Guzman MC, Hurley LH..  (2005)  Conformationally restricted analogues of psorospermin: design, synthesis, and bioactivity of natural-product-related bisfuranoxanthones.,  48  (8): [PMID:15828838] [10.1021/jm049299c]

Source

Source(1):

• Scientific Literature