ID: ALA310504

Max Phase: Preclinical

Molecular Formula: C35H44O12

Molecular Weight: 656.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C\[C@](C)(O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3/b16-15+,26-18+/t19-,20+,27-,28+,30+,31+,34-,35+/m0/s1

Standard InChI Key:  MGQBTBLHNLYVIS-MXPQHFOLSA-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: 656.73

Molecular Weight (Monoisotopic): 656.2833

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 168.80

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.52

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.27

Np Likeness Score: 2.06

References

1. Hohmann J, Molnár J, Rédei D, Evanics F, Forgo P, Kálmán A, Argay G, Szabó P..  (2002)  Discovery and biological evaluation of a new family of potent modulators of multidrug resistance: reversal of multidrug resistance of mouse lymphoma cells by new natural jatrophane diterpenoids isolated from Euphorbia species.,  45  (12): [PMID:12036352] [10.1021/jm0111301]

Source

Source(1):

• Scientific Literature