2-(4-(1-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide

ID: ALA5207839

Chembl Id: CHEMBL5207839

PubChem CID: 168297467

Max Phase: Preclinical

Molecular Formula: C32H28N6O5

Molecular Weight: 576.61

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc2cn(-c3ccc(C4CCCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc3)nc12

Standard InChI:  InChI=1S/C32H28N6O5/c33-29(40)23-7-1-4-20-17-37(35-28(20)23)21-11-9-18(10-12-21)19-5-3-15-36(16-19)24-8-2-6-22-27(24)32(43)38(31(22)42)25-13-14-26(39)34-30(25)41/h1-2,4,6-12,17,19,25H,3,5,13-16H2,(H2,33,40)(H,34,39,41)

Standard InChI Key:  DNTANRUFOCYNLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207839

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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: 576.61

Molecular Weight (Monoisotopic): 576.2121

AlogP: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 147.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 3.76

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.35

Np Likeness Score: -0.90

References

1. Lin S, Tu G, Yu Z, Jiang Q, Zhang L, Liu J, Liu Q, Huang X, Xu J, Lin Y, Liu Y, Wu L..  (2022)  Discovery of CN0 as a novel proteolysis-targeting chimera (PROTAC) degrader of PARP1 that can activate the cGAS/STING immunity pathway combined with daunorubicin.,  70  [PMID:35830778] [10.1016/j.bmc.2022.116912]

Source

Source(1):

• Scientific Literature