3-(3-fluoro-4-(1'-(1-(4-(7-fluoro-2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl)ethyl)-4,4'-bipiperidin-1-yl)phenylamino)piperidine-2,6-dione

ID: ALA5092303

PubChem CID: 163592952

Max Phase: Preclinical

Molecular Formula: C40H42F5N5O4

Molecular Weight: 751.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(c1ccc(-c2cn(C)c(=O)c3cc(F)ccc23)cc1OC(F)(F)F)N1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1

Standard InChI:  InChI=1S/C40H42F5N5O4/c1-23(29-6-3-26(19-36(29)54-40(43,44)45)32-22-48(2)39(53)31-20-27(41)4-7-30(31)32)49-15-11-24(12-16-49)25-13-17-50(18-14-25)35-9-5-28(21-33(35)42)46-34-8-10-37(51)47-38(34)52/h3-7,9,19-25,34,46H,8,10-18H2,1-2H3,(H,47,51,52)

Standard InChI Key:  GRAQAOSQFWEBTC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092303

   ---

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: 751.80

Molecular Weight (Monoisotopic): 751.3157

AlogP: 7.29

#Rotatable Bonds: 8

Polar Surface Area: 95.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.77

CX Basic pKa: 7.76

CX LogP: 6.63

CX LogD: 6.11

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: -0.83

References

1. Sabnis RW..  (2022)  Novel Compounds for Targeted Degradation of BRD9 and Their Use for Treating Cancer.,  13  (1.0): [PMID:35059116] [10.1021/acsmedchemlett.1c00658]

Source

Source(1):

• Scientific Literature