ID: ALA372898

Max Phase: Preclinical

Molecular Formula: C19H18O7

Molecular Weight: 358.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c(=O)c3c(O)cc4c(c3oc12)C[C@H]([C@](C)(O)CO)O4

Standard InChI:  InChI=1S/C19H18O7/c1-19(23,8-20)14-6-10-13(25-14)7-11(21)15-16(22)9-4-3-5-12(24-2)17(9)26-18(10)15/h3-5,7,14,20-21,23H,6,8H2,1-2H3/t14-,19-/m1/s1

Standard InChI Key:  GQURDLOQVKSMMA-AUUYWEPGSA-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: 358.35

Molecular Weight (Monoisotopic): 358.1053

AlogP: 1.71

#Rotatable Bonds: 3

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.65

CX Basic pKa:

CX LogP: 2.05

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: 2.13

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