5-(4-((4-(2-(3-(3-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)phenoxy)ethyl)piperazin-1-yl)methyl)piperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5088656

PubChem CID: 156317331

Max Phase: Preclinical

Molecular Formula: C47H54N10O6

Molecular Weight: 855.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(OCCN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1

Standard InChI:  InChI=1S/C47H54N10O6/c48-44-41(26-39(50-51-44)37-6-1-2-7-42(37)58)55-28-33-8-9-34(29-55)56(33)32-4-3-5-35(24-32)63-23-22-52-18-20-53(21-19-52)27-30-14-16-54(17-15-30)31-10-11-36-38(25-31)47(62)57(46(36)61)40-12-13-43(59)49-45(40)60/h1-7,10-11,24-26,30,33-34,40,58H,8-9,12-23,27-29H2,(H2,48,51)(H,49,59,60)

Standard InChI Key:  NZXFUHUZHUMMLU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5088656

   ---

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: 855.01

Molecular Weight (Monoisotopic): 854.4228

AlogP: 3.60

#Rotatable Bonds: 11

Polar Surface Area: 181.01

Molecular Species: BASE

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.45

CX Basic pKa: 8.84

CX LogP: 2.99

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.19

Np Likeness Score: -0.77

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