ID: ALA5218803

Max Phase: Preclinical

Molecular Formula: C22H24N2O3

Molecular Weight: 364.45

Representations

Canonical SMILES:  COc1cc(-c2ncccc2NCc2ccc(C)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H24N2O3/c1-15-7-9-16(10-8-15)14-24-18-6-5-11-23-21(18)17-12-19(25-2)22(27-4)20(13-17)26-3/h5-13,24H,14H2,1-4H3

Standard InChI Key:  XPPLYXMRHDQZOO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 364.45

Molecular Weight (Monoisotopic): 364.1787

AlogP: 4.69

#Rotatable Bonds: 7

Polar Surface Area: 52.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.67

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.67

References

1. Li X, Wu H, Feng KW, Xu J, Wu S, Zhou ZZ, Li XF..  (2022)  Discovery of polymethoxyphenyl-pyridines bearing amino side chains as tubulin colchicine-binding site inhibitors.,  73  [PMID:36150341] [10.1016/j.bmc.2022.117007]

Source

Source(1):

• Scientific Literature