ID: ALA2153135

Max Phase: Preclinical

Molecular Formula: C21H22O5

Molecular Weight: 354.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)CCC(=O)/C2=C/c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C21H22O5/c1-23-15-6-7-16-14(12-15)5-8-18(22)17(16)9-13-10-19(24-2)21(26-4)20(11-13)25-3/h6-7,9-12H,5,8H2,1-4H3/b17-9+

Standard InChI Key:  CCAWGLJBUQKREZ-RQZCQDPDSA-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: 354.40

Molecular Weight (Monoisotopic): 354.1467

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: 0.17

References

1. Liu J, Zheng CH, Ren XH, Zhou F, Li W, Zhu J, Lv JG, Zhou YJ..  (2012)  Synthesis and biological evaluation of 1-benzylidene-3,4-dihydronaphthalen-2-one as a new class of microtubule-targeting agents.,  55  (12): [PMID:22676247] [10.1021/jm300596s]

2. Jiang J, Zheng C, Zhu K, Liu J, Sun N, Wang C, Jiang H, Zhu J, Luo C, Zhou Y..  (2015)  Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity.,  58  (5): [PMID:25689111] [10.1021/acs.jmedchem.5b00118]

Source

Source(1):

• Scientific Literature