3-(5-(3-(4-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-[1,4'-bipiperidin]-1'-yl)prop-1-yn-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

ID: ALA5180131

Chembl Id: CHEMBL5180131

PubChem CID: 164517156

Max Phase: Preclinical

Molecular Formula: C43H43N9O4

Molecular Weight: 749.88

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1

Standard InChI:  InChI=1S/C43H43N9O4/c44-40-38-39(29-9-11-34(12-10-29)56-33-6-2-1-3-7-33)48-52(41(38)46-27-45-40)32-18-23-50(24-19-32)31-16-21-49(22-17-31)20-4-5-28-8-13-35-30(25-28)26-51(43(35)55)36-14-15-37(53)47-42(36)54/h1-3,6-13,25,27,31-32,36H,14-24,26H2,(H2,44,45,46)(H,47,53,54)

Standard InChI Key:  VJBTZFUBOYQFGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180131

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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: 749.88

Molecular Weight (Monoisotopic): 749.3438

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 151.81

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 9.84

CX LogP: 3.44

CX LogD: 1.15

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.18

Np Likeness Score: -0.59

References

1. Zhang J, Che J, Luo X, Wu M, Kan W, Jin Y, Wang H, Pang A, Li C, Huang W, Zeng S, Zhuang W, Wu Y, Xu Y, Zhou Y, Li J, Dong X..  (2022)  Structural Feature Analyzation Strategies toward Discovery of Orally Bioavailable PROTACs of Bruton's Tyrosine Kinase for the Treatment of Lymphoma.,  65  (13.0): [PMID:35671249] [10.1021/acs.jmedchem.2c00324]

Source

Source(1):

• Scientific Literature