ID: ALA3338195

Max Phase: Preclinical

Molecular Formula: C22H23NO4

Molecular Weight: 365.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N

Standard InChI:  InChI=1S/C22H23NO4/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14/h5-13H,23H2,1-4H3/b8-5+

Standard InChI Key:  IUIOXMRMRADSKI-VMPITWQZSA-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: 365.43

Molecular Weight (Monoisotopic): 365.1627

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 70.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.93

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: 1.44

References

1. Yang Z, Wu W, Wang J, Liu L, Li L, Yang J, Wang G, Cao D, Zhang R, Tang M, Wen J, Zhu J, Xiang W, Wang F, Ma L, Xiang M, You J, Chen L..  (2014)  Synthesis and biological evaluation of novel millepachine derivatives as a new class of tubulin polymerization inhibitors.,  57  (19): [PMID:25208345] [10.1021/jm500849z]

Source

Source(1):

• Scientific Literature