ID: ALA79679

Max Phase: Preclinical

Molecular Formula: C43H55NO13

Molecular Weight: 793.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(=O)c2cccnc2)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/C43H55NO13/c1-24(2)22-52-35-26(4)34(53-27(5)45)32-37(55-39(49)30-15-12-11-13-16-30)42(10,57-29(7)47)23-43(32,51)36(54-28(6)46)25(3)18-19-41(8,9)38(33(35)48)56-40(50)31-17-14-20-44-21-31/h11-21,24-25,32-38,48,51H,4,22-23H2,1-3,5-10H3/b19-18+/t25-,32-,33+,34-,35-,36-,37+,38+,42+,43+/m0/s1

Standard InChI Key:  IRBRSTWNGIELEA-MZKXOQCGSA-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: 793.91

Molecular Weight (Monoisotopic): 793.3673

AlogP: 4.96

#Rotatable Bonds: 10

Polar Surface Area: 194.08

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.89

CX Basic pKa: 3.24

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.19

Np Likeness Score: 1.63

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays