ID: ALA1683258

Max Phase: Preclinical

Molecular Formula: C28H38O4

Molecular Weight: 438.61

Molecule Type: Small molecule

Representations

Synonyms (1): 3,3,5-Triisobutyldesmosdumotin C
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC1=C(CC(C)C)C(=O)/C(=C(O)/C=C/c2ccccc2)C(=O)C1(CC(C)C)CC(C)C

Standard InChI:  InChI=1S/C28H38O4/c1-18(2)15-22-25(30)24(23(29)14-13-21-11-9-8-10-12-21)26(31)28(16-19(3)4,17-20(5)6)27(22)32-7/h8-14,18-20,29H,15-17H2,1-7H3/b14-13+,24-23+

Standard InChI Key:  NXYNBZYSMLNHAD-KFGDZIEPSA-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: 438.61

Molecular Weight (Monoisotopic): 438.2770

AlogP: 6.69

#Rotatable Bonds: 9

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: 4.33

CX Basic pKa:

CX LogP: 7.19

CX LogD: 4.26

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: 1.05

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