4-(3,5-dichloro-4-methoxyphenylamino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-carbonitrile

ID: ALA4067978

Chembl Id: CHEMBL4067978

Cas Number: 1391063-17-4

PubChem CID: 60202320

Max Phase: Preclinical

Molecular Formula: C26H29Cl2N5O3

Molecular Weight: 530.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-24-14-22-19(13-23(24)34-2)25(17(15-29)16-30-22)31-18-11-20(27)26(35-3)21(28)12-18/h11-14,16H,4-10H2,1-3H3,(H,30,31)

Standard InChI Key:  YCLIWTLPTXAGPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4067978

   4-[(3,5-Dichloro-4-Methoxyphenyl)amino]-6-Methoxy-7-[3-(4-Methylpiperazin-1-Yl)propoxy]quinoline-3-Carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.46

Molecular Weight (Monoisotopic): 529.1647

AlogP: 5.19

#Rotatable Bonds: 9

Polar Surface Area: 82.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.03

CX LogP: 4.09

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.26

References

1. Zhu JY, Cuellar RA, Berndt N, Lee HE, Olesen SH, Martin MP, Jensen JT, Georg GI, Schönbrunn E..  (2017)  Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.,  60  (18): [PMID:28792760] [10.1021/acs.jmedchem.7b00996]

2. Du X, Li J, Luo X, Li R, Li F, Zhang Y, Shi J, He J..  (2020)  Structure-activity relationships of Wee1 inhibitors: A review.,  203  [PMID:32688199] [10.1016/j.ejmech.2020.112524]

Source

Source(1):

• Scientific Literature