3-((4-(1-(2-(4-(3-((1-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)azetidin-3-yl)oxy)benzyl)piperazin-1-yl)-2-oxoethyl)piperidin-4-yl)phenyl)amino)piperidine-2,6-dione

ID: ALA5083352

PubChem CID: 156317172

Max Phase: Preclinical

Molecular Formula: C42H49N9O5

Molecular Weight: 759.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CC(Oc2cccc(CN3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c2)C1

Standard InChI:  InChI=1S/C42H49N9O5/c43-41-37(23-36(46-47-41)34-6-1-2-7-38(34)52)51-25-33(26-51)56-32-5-3-4-28(22-32)24-49-18-20-50(21-19-49)40(54)27-48-16-14-30(15-17-48)29-8-10-31(11-9-29)44-35-12-13-39(53)45-42(35)55/h1-11,22-23,30,33,35,44,52H,12-21,24-27H2,(H2,43,47)(H,45,53,55)

Standard InChI Key:  VVNYHGLUTRJGFK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5083352

   ---

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: 759.91

Molecular Weight (Monoisotopic): 759.3857

AlogP: 3.44

#Rotatable Bonds: 11

Polar Surface Area: 169.49

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.45

CX Basic pKa: 7.83

CX LogP: 2.24

CX LogD: 1.93

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.16

Np Likeness Score: -0.93

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