ID: ALA4866085

Max Phase: Preclinical

Molecular Formula: C19H21FN2O4

Molecular Weight: 360.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1O

Standard InChI:  InChI=1S/C19H21FN2O4/c1-25-18-5-2-13(10-17(18)23)12-21-19(24)15-11-14(20)3-4-16(15)22-6-8-26-9-7-22/h2-5,10-11,23H,6-9,12H2,1H3,(H,21,24)

Standard InChI Key:  RNCMVGCGDYWOHU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 360.39

Molecular Weight (Monoisotopic): 360.1485

AlogP: 2.31

#Rotatable Bonds: 5

Polar Surface Area: 71.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa: 0.19

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -1.43

References

1. Zhu H, Li W, Shuai W, Liu Y, Yang L, Tan Y, Zheng T, Yao H, Xu J, Zhu Z, Yang DH, Chen ZS, Xu S..  (2021)  Discovery of novel N-benzylbenzamide derivatives as tubulin polymerization inhibitors with potent antitumor activities.,  216  [PMID:33676300] [10.1016/j.ejmech.2021.113316]

2. Zhu H, Tan Y, He C, Liu Y, Duan Y, Zhu W, Zheng T, Li D, Xu J, Yang DH, Chen ZS, Xu S..  (2022)  Discovery of a Novel Vascular Disrupting Agent Inhibiting Tubulin Polymerization and HDACs with Potent Antitumor Effects.,  65  (16.0): [PMID:35926141] [10.1021/acs.jmedchem.2c00681]

Source

Source(1):

• Scientific Literature