ID: ALA192962

Max Phase: Preclinical

Molecular Formula: C19H16O7

Molecular Weight: 356.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c(=O)c3c(O)c4c(cc3oc12)O[C@@H]1[C@H]4OC[C@@]1(C)O

Standard InChI:  InChI=1S/C19H16O7/c1-19(22)7-24-17-13-11(26-18(17)19)6-10-12(15(13)21)14(20)8-4-3-5-9(23-2)16(8)25-10/h3-6,17-18,21-22H,7H2,1-2H3/t17-,18+,19+/m0/s1

Standard InChI Key:  NAOMBKOSLWWBDZ-IPMKNSEASA-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: 356.33

Molecular Weight (Monoisotopic): 356.0896

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 98.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.88

CX Basic pKa:

CX LogP: 2.29

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: 2.05

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