5-(4-(4-(3-(3-(3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)benzyl)piperazine-1-carbonyl)piperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5080061

PubChem CID: 156317284

Max Phase: Preclinical

Molecular Formula: C46H49FN10O6

Molecular Weight: 856.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2cc(F)ccc2O)cc1N1CC2CCC(C1)N2c1cccc(CN2CCN(C(=O)C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1

Standard InChI:  InChI=1S/C46H49FN10O6/c47-29-4-10-40(58)36(21-29)37-23-39(42(48)51-50-37)55-25-32-5-6-33(26-55)56(32)31-3-1-2-27(20-31)24-52-16-18-54(19-17-52)44(61)28-12-14-53(15-13-28)30-7-8-34-35(22-30)46(63)57(45(34)62)38-9-11-41(59)49-43(38)60/h1-4,7-8,10,20-23,28,32-33,38,58H,5-6,9,11-19,24-26H2,(H2,48,51)(H,49,59,60)

Standard InChI Key:  JDTSERWCVQGCFT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5080061

   ---

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: 856.96

Molecular Weight (Monoisotopic): 856.3821

AlogP: 3.39

#Rotatable Bonds: 8

Polar Surface Area: 188.85

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.72

CX Basic pKa: 6.88

CX LogP: 2.90

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.22

Np Likeness Score: -0.97

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