ID: ALA4082204

Max Phase: Preclinical

Molecular Formula: C46H64N2O12

Molecular Weight: 837.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCCCNC(=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/C46H64N2O12/c1-29-33-17-15-31(13-11-23-45(3)41(59-45)39(33)57-43(29)53)27-55-37(51)21-19-35(49)47-25-9-7-5-6-8-10-26-48-36(50)20-22-38(52)56-28-32-14-12-24-46(4)42(60-46)40-34(18-16-32)30(2)44(54)58-40/h13-14,33-34,39-42H,1-2,5-12,15-28H2,3-4H3,(H,47,49)(H,48,50)/b31-13+,32-14+/t33-,34-,39-,40-,41-,42-,45+,46+/m0/s1

Standard InChI Key:  FBKXKXUPJKPQNI-RWEPVIAKSA-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: 837.02

Molecular Weight (Monoisotopic): 836.4459

AlogP: 5.72

#Rotatable Bonds: 19

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: 5.13

CX LogD: 5.13

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: 0.99

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