ID: ALA365115

Max Phase: Preclinical

Molecular Formula: C19H14O6

Molecular Weight: 338.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CO[C@H]2c3c(cc(O)c4c(=O)c5cccc(OC)c5oc34)O[C@@H]12

Standard InChI:  InChI=1S/C19H14O6/c1-8-7-23-19-14-12(24-16(8)19)6-10(20)13-15(21)9-4-3-5-11(22-2)17(9)25-18(13)14/h3-6,16,19-20H,1,7H2,2H3/t16-,19-/m0/s1

Standard InChI Key:  IMMOVEYTBYSSOD-LPHOPBHVSA-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: 338.31

Molecular Weight (Monoisotopic): 338.0790

AlogP: 3.05

#Rotatable Bonds: 1

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.25

CX Basic pKa:

CX LogP: 3.03

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: 2.09

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