3-(4-(4-(1-(5-chloro-2-methoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)-3,3-difluoropiperidin-4-yl)piperazin-1-yl)-3-fluorophenylamino)piperidine-2,6-dione

ID: ALA5094818

PubChem CID: 164720319

Max Phase: Preclinical

Molecular Formula: C37H39ClF3N7O4

Molecular Weight: 738.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c3cnccc23)c(Cl)cc1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1

Standard InChI:  InChI=1S/C37H39ClF3N7O4/c1-45-20-27(24-7-9-42-18-26(24)36(45)51)25-17-32(52-2)22(15-28(25)38)19-46-10-8-33(37(40,41)21-46)48-13-11-47(12-14-48)31-5-3-23(16-29(31)39)43-30-4-6-34(49)44-35(30)50/h3,5,7,9,15-18,20,30,33,43H,4,6,8,10-14,19,21H2,1-2H3,(H,44,49,50)

Standard InChI Key:  VZXULQNINGJQBF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094818

   ---

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: 738.21

Molecular Weight (Monoisotopic): 737.2704

AlogP: 4.65

#Rotatable Bonds: 8

Polar Surface Area: 112.04

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.77

CX Basic pKa: 5.00

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.25

Np Likeness Score: -0.79

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