ID: ALA4861206

Max Phase: Preclinical

Molecular Formula: C19H20BrNO4

Molecular Weight: 406.28

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(CC(=O)N2CCc3cc(Br)ccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H20BrNO4/c1-23-16-8-12(9-17(24-2)19(16)25-3)10-18(22)21-7-6-13-11-14(20)4-5-15(13)21/h4-5,8-9,11H,6-7,10H2,1-3H3

Standard InChI Key:  VVVJTQFKXSCUGV-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: 406.28

Molecular Weight (Monoisotopic): 405.0576

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.77

References

1. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T..  (2021)  WITHDRAWN: Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization.,  45  [PMID:34022412] [10.1016/j.bmcl.2021.128131]

2. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T..  (2021)  Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization.,  43  [PMID:33965530] [10.1016/j.bmcl.2021.128095]

Source

Source(1):

• Scientific Literature