3-(4-(4-(1-(1-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)-4-phenylpiperidine-4-carbonyl)piperidine-4-carbonyl)piperazin-1-yl)phenyl)piperidine-2,6-dione

ID: ALA5088883

PubChem CID: 156317674

Max Phase: Preclinical

Molecular Formula: C43H48N8O5

Molecular Weight: 756.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CCC(C(=O)N2CCC(C(=O)N3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)(c2ccccc2)CC1

Standard InChI:  InChI=1S/C43H48N8O5/c44-39-36(28-35(46-47-39)34-8-4-5-9-37(34)52)49-22-18-43(19-23-49,31-6-2-1-3-7-31)42(56)51-20-16-30(17-21-51)41(55)50-26-24-48(25-27-50)32-12-10-29(11-13-32)33-14-15-38(53)45-40(33)54/h1-13,28,30,33,52H,14-27H2,(H2,44,47)(H,45,53,54)

Standard InChI Key:  GPZCDIKIONXKJM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5088883

   ---

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: 756.91

Molecular Weight (Monoisotopic): 756.3748

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 165.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.45

CX Basic pKa: 6.58

CX LogP: 3.39

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.23

Np Likeness Score: -0.74

References

1. Sabnis RW..  (2022)  Bifunctional Compounds as SMARCA2 Degraders for Treating Cancer.,  13  (1.0): [PMID:35059115] [10.1021/acsmedchemlett.1c00657]

Source

Source(1):

• Scientific Literature