ID: ALA4100212

Max Phase: Preclinical

Molecular Formula: C47H66N2O12

Molecular Weight: 851.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCCCCNC(=O)CCC(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C47H66N2O12/c1-30-34-18-16-32(14-12-24-46(3)42(60-46)40(34)58-44(30)54)28-56-38(52)22-20-36(50)48-26-10-8-6-5-7-9-11-27-49-37(51)21-23-39(53)57-29-33-15-13-25-47(4)43(61-47)41-35(19-17-33)31(2)45(55)59-41/h14-15,34-35,40-43H,1-2,5-13,16-29H2,3-4H3,(H,48,50)(H,49,51)/b32-14+,33-15+/t34-,35-,40-,41-,42-,43-,46+,47+/m0/s1

Standard InChI Key:  RCPHRFZUHXWSOB-BFDWIZADSA-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: 851.05

Molecular Weight (Monoisotopic): 850.4616

AlogP: 6.11

#Rotatable Bonds: 20

Polar Surface Area: 188.46

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.04

Np Likeness Score: 0.98

References

1. Janganati V, Ponder J, Thakkar S, Jordan CT, Crooks PA..  (2017)  Succinamide derivatives of melampomagnolide B and their anti-cancer activities.,  25  (14): [PMID:28545815] [10.1016/j.bmc.2017.05.008]

Source

Source(1):

• Scientific Literature