5-(4-(3-(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)propyl)piperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5083814

PubChem CID: 156317367

Max Phase: Preclinical

Molecular Formula: C49H58N10O6

Molecular Weight: 883.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(OCCN2CCN(CCCC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1

Standard InChI:  InChI=1S/C49H58N10O6/c50-46-43(29-41(52-53-46)39-8-1-2-9-44(39)60)57-30-35-10-11-36(31-57)58(35)34-6-3-7-37(27-34)65-26-25-55-23-21-54(22-24-55)18-4-5-32-16-19-56(20-17-32)33-12-13-38-40(28-33)49(64)59(48(38)63)42-14-15-45(61)51-47(42)62/h1-3,6-9,12-13,27-29,32,35-36,42,60H,4-5,10-11,14-26,30-31H2,(H2,50,53)(H,51,61,62)

Standard InChI Key:  UTLOUOROEIRWIF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5083814

   ---

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: 883.07

Molecular Weight (Monoisotopic): 882.4541

AlogP: 4.38

#Rotatable Bonds: 13

Polar Surface Area: 181.01

Molecular Species: NEUTRAL

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: 7.99

CX LogP: 4.02

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.16

Np Likeness Score: -0.64

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