ID: ALA4463857

Max Phase: Preclinical

Molecular Formula: C46H64N2O19

Molecular Weight: 716.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)[C@@H](CN(C)C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C38H56N2O11.2C4H4O4/c1-37-15-7-9-23(11-13-25-27(21-39(3)4)35(43)48-29(25)31(37)50-37)33(41)46-19-17-45-18-20-47-34(42)24-10-8-16-38(2)32(51-38)30-26(14-12-24)28(22-40(5)6)36(44)49-30;2*5-3(6)1-2-4(7)8/h9-10,25-32H,7-8,11-22H2,1-6H3;2*1-2H,(H,5,6)(H,7,8)/b23-9+,24-10+;2*2-1+/t25-,26-,27-,28-,29-,30-,31-,32-,37+,38+;;/m0../s1

Standard InChI Key:  COHJQPJJZLKMSY-SRFNBLSSSA-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: 716.87

Molecular Weight (Monoisotopic): 716.3884

AlogP: 2.84

#Rotatable Bonds: 12

Polar Surface Area: 145.97

Molecular Species: BASE

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.56

CX LogP: 3.64

CX LogD: -0.07

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: 0.94

References

1. Ding Y, Xue Q, Liu S, Hu K, Wang D, Wang T, Li Y, Guo H, Hao X, Ge W, Zhang Y, Li A, Li J, Chen Y, Zhang Q..  (2020)  Identification of Parthenolide Dimers as Activators of Pyruvate Kinase M2 in Xenografts of Glioblastoma Multiforme in Vivo.,  63  (4): [PMID:31977207] [10.1021/acs.jmedchem.9b01328]

Source

Source(1):

• Scientific Literature