4-(5-(4-(3-bromo-4,5-dimethoxyphenyl)oxazol-5-yl)-2-methoxyphenoxy)-N-hydroxybutanamide

ID: ALA5270399

Chembl Id: CHEMBL5270399

Max Phase: Preclinical

Molecular Formula: C22H23BrN2O7

Molecular Weight: 507.34

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCC(=O)NO

Standard InChI:  InChI=1S/C22H23BrN2O7/c1-28-16-7-6-13(10-17(16)31-8-4-5-19(26)25-27)21-20(24-12-32-21)14-9-15(23)22(30-3)18(11-14)29-2/h6-7,9-12,27H,4-5,8H2,1-3H3,(H,25,26)

Standard InChI Key:  BPXGEDGFPFAGRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270399

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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

Calculated Properties

Molecular Weight: 507.34

Molecular Weight (Monoisotopic): 506.0689

AlogP: 4.46

#Rotatable Bonds: 10

Polar Surface Area: 112.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 2.85

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -0.20

References

1. Shuai W, Wang G, Zhang Y, Bu F, Zhang S, Miller DD, Li W, Ouyang L, Wang Y..  (2021)  Recent Progress on Tubulin Inhibitors with Dual Targeting Capabilities for Cancer Therapy.,  64  (12.0): [PMID:34101463] [10.1021/acs.jmedchem.1c00100]

2. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature