5-Chloro-N-(2-methoxy-5-(methyl(2-oxo-2H-chromen-4-yl)-amino)phenyl)pentanamide

ID: ALA4538421

Chembl Id: CHEMBL4538421

PubChem CID: 132942928

Max Phase: Preclinical

Molecular Formula: C22H23ClN2O4

Molecular Weight: 414.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)CCCCCl

Standard InChI:  InChI=1S/C22H23ClN2O4/c1-25(18-14-22(27)29-19-8-4-3-7-16(18)19)15-10-11-20(28-2)17(13-15)24-21(26)9-5-6-12-23/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3,(H,24,26)

Standard InChI Key:  LJJRMWULISLLCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4538421

   ---

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

Calculated Properties

Molecular Weight: 414.89

Molecular Weight (Monoisotopic): 414.1346

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 71.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.39

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -0.66

References

1. Cao D, Liu Y, Yan W, Wang C, Bai P, Wang T, Tang M, Wang X, Yang Z, Ma B, Ma L, Lei L, Wang F, Xu B, Zhou Y, Yang T, Chen L..  (2016)  Design, Synthesis, and Evaluation of in Vitro and in Vivo Anticancer Activity of 4-Substituted Coumarins: A Novel Class of Potent Tubulin Polymerization Inhibitors.,  59  (12): [PMID:27213819] [10.1021/acs.jmedchem.6b00158]

Source

Source(1):

• Scientific Literature