ID: ALA4078391

Max Phase: Preclinical

Molecular Formula: C25H35NO6

Molecular Weight: 445.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)N1CCC(C)CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C25H35NO6/c1-16-10-13-26(14-11-16)20(27)8-9-21(28)30-15-18-5-4-12-25(3)23(32-25)22-19(7-6-18)17(2)24(29)31-22/h5,16,19,22-23H,2,4,6-15H2,1,3H3/b18-5+/t19-,22-,23-,25+/m0/s1

Standard InChI Key:  UTHSRIXXSXKTQC-NNXYEESBSA-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: 445.56

Molecular Weight (Monoisotopic): 445.2464

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 85.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: 1.61

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