ID: ALA5219087

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O3

Molecular Weight: 384.86

Representations

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

Standard InChI:  InChI=1S/C21H21ClN2O3/c1-25-18-11-15(12-19(26-2)21(18)27-3)20-17(5-4-10-23-20)24-13-14-6-8-16(22)9-7-14/h4-12,24H,13H2,1-3H3

Standard InChI Key:  DJMTYOPGXPGUBO-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: 384.86

Molecular Weight (Monoisotopic): 384.1241

AlogP: 5.04

#Rotatable Bonds: 7

Polar Surface Area: 52.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.67

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.77

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