ID: ALA80115

Max Phase: Preclinical

Molecular Formula: C39H54O13

Molecular Weight: 730.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C39H54O13/c1-21(2)19-47-32-23(4)31(48-24(5)40)29-34(51-36(45)28-15-13-12-14-16-28)38(11,52-27(8)43)20-39(29,46)33(49-25(6)41)22(3)17-18-37(9,10)35(30(32)44)50-26(7)42/h12-18,21-22,29-35,44,46H,4,19-20H2,1-3,5-11H3/b18-17+/t22-,29-,30+,31-,32-,33-,34+,35+,38+,39+/m0/s1

Standard InChI Key:  DBPPERDZDTXBDS-WPKOCLLCSA-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: 730.85

Molecular Weight (Monoisotopic): 730.3564

AlogP: 4.27

#Rotatable Bonds: 9

Polar Surface Area: 181.19

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.89

CX Basic pKa:

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.21

Np Likeness Score: 1.89

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