methyl 4-(4-(2-allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)phenyl)piperazine-1-carboxylate

ID: ALA4780868

Chembl Id: CHEMBL4780868

PubChem CID: 129081124

Max Phase: Preclinical

Molecular Formula: C28H32N8O4

Molecular Weight: 544.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1

Standard InChI:  InChI=1S/C28H32N8O4/c1-5-13-35-25(37)21-18-29-26(32-24(21)36(35)23-8-6-7-22(31-23)28(2,3)39)30-19-9-11-20(12-10-19)33-14-16-34(17-15-33)27(38)40-4/h5-12,18,39H,1,13-17H2,2-4H3,(H,29,30,32)

Standard InChI Key:  VCLYGPVPCZNFFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780868

   ---

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: 544.62

Molecular Weight (Monoisotopic): 544.2547

AlogP: 3.02

#Rotatable Bonds: 7

Polar Surface Area: 130.64

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.69

CX Basic pKa: 4.30

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.27

References

1. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

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