ID: ALA4067323

Max Phase: Preclinical

Molecular Formula: C25H29ClN2O6

Molecular Weight: 488.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCc1ccc(Cl)nc1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C25H29ClN2O6/c1-15-18-7-5-16(4-3-11-25(2)23(34-25)22(18)33-24(15)31)14-32-21(30)10-9-20(29)28-13-17-6-8-19(26)27-12-17/h4,6,8,12,18,22-23H,1,3,5,7,9-11,13-14H2,2H3,(H,28,29)/b16-4+/t18-,22-,23-,25+/m0/s1

Standard InChI Key:  OYZOXVNOCOPRAF-RFIUCMTKSA-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: 488.97

Molecular Weight (Monoisotopic): 488.1714

AlogP: 3.43

#Rotatable Bonds: 7

Polar Surface Area: 107.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.82

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: 1.27

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