ID: ALA1683261

Max Phase: Preclinical

Molecular Formula: C26H34O4

Molecular Weight: 410.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC1=C(OCC)C(CCC)(CCC)C(=O)/C(=C(O)\C=C\c2ccccc2)C1=O

Standard InChI:  InChI=1S/C26H34O4/c1-5-12-20-23(28)22(21(27)16-15-19-13-10-9-11-14-19)24(29)26(17-6-2,18-7-3)25(20)30-8-4/h9-11,13-16,27H,5-8,12,17-18H2,1-4H3/b16-15+,22-21+

Standard InChI Key:  MGUPFLQYOSVLKL-DYUKIBRESA-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: 410.55

Molecular Weight (Monoisotopic): 410.2457

AlogP: 6.34

#Rotatable Bonds: 10

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 6.69

CX LogD: 3.72

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: 0.90

References

1. Nakagawa-Goto K, Wu PC, Bastow KF, Yang SC, Yu SL, Chen HY, Lin JC, Goto M, Morris-Natschke SL, Yang PC, Lee KH..  (2011)  Antitumor agents 283. Further elaboration of desmosdumotin C analogs as potent antitumor agents: activation of spindle assembly checkpoint as possible mode of action.,  19  (5): [PMID:21296579] [10.1016/j.bmc.2011.01.001]

Source

Source(1):

• Scientific Literature