ID: ALA4446133

Max Phase: Preclinical

Molecular Formula: C28H40O5

Molecular Weight: 456.62

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C/[C@@H]1O[C@H]([C@H](O)/C=C/C=C/C[C@@H](C)/C=C(\C=C\[C@H]2CC=CC(=O)O2)CC)C[C@@H](O)[C@@H]1C

Standard InChI:  InChI=1S/C28H40O5/c1-5-11-26-21(4)25(30)19-27(33-26)24(29)14-9-7-8-12-20(3)18-22(6-2)16-17-23-13-10-15-28(31)32-23/h5,7-11,14-18,20-21,23-27,29-30H,6,12-13,19H2,1-4H3/b8-7+,11-5+,14-9+,17-16+,22-18-/t20-,21+,23-,24-,25-,26+,27+/m1/s1

Standard InChI Key:  QHBAIVURIOKLSG-RVNOVNSXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 456.62

Molecular Weight (Monoisotopic): 456.2876

AlogP: 4.98

#Rotatable Bonds: 10

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa:

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: 2.97

References

1.  (2013)  Novel drug targets to overcome de novo drug-resistance in multiple myeloma, 

Source

Source(1):

• Patent Bioactivity Data