ID: ALA189987

Max Phase: Preclinical

Molecular Formula: C19H15ClO7

Molecular Weight: 390.77

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H15ClO7/c1-24-10-4-2-3-8-14(22)12-9(21)5-11-13(16(12)27-15(8)10)17-18(26-11)19(23,6-20)7-25-17/h2-5,17-18,21,23H,6-7H2,1H3/t17-,18+,19+/m0/s1

Standard InChI Key:  LVJMWPNSGCTYME-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: 390.77

Molecular Weight (Monoisotopic): 390.0506

AlogP: 2.46

#Rotatable Bonds: 2

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: 8.25

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.51

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