1-(5-(4-((4-(4-(2-butyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)-2-methoxyphenoxy)piperidin-1-yl)methyl)piperidine-1-carbonyl)-2-chlorophenyl)dihydropyrimidine-2,4(1H,3H)-dione

ID: ALA4868226

PubChem CID: 156178057

Max Phase: Preclinical

Molecular Formula: C41H47ClN6O6

Molecular Weight: 755.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCn1cc(-c2ccc(OC3CCN(CC4CCN(C(=O)c5ccc(Cl)c(N6CCC(=O)NC6=O)c5)CC4)CC3)c(OC)c2)c2ccncc2c1=O

Standard InChI:  InChI=1S/C41H47ClN6O6/c1-3-4-16-47-26-33(31-9-15-43-24-32(31)40(47)51)28-6-8-36(37(23-28)53-2)54-30-12-17-45(18-13-30)25-27-10-19-46(20-11-27)39(50)29-5-7-34(42)35(22-29)48-21-14-38(49)44-41(48)52/h5-9,15,22-24,26-27,30H,3-4,10-14,16-21,25H2,1-2H3,(H,44,49,52)

Standard InChI Key:  MQXFOTNUITWXQX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868226

   ---

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: 755.32

Molecular Weight (Monoisotopic): 754.3246

AlogP: 6.37

#Rotatable Bonds: 11

Polar Surface Area: 126.31

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.28

CX Basic pKa: 9.26

CX LogP: 3.67

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.19

Np Likeness Score: -0.98

References

1. Sabnis RW..  (2021)  BRD9 Bifunctional Degraders for Treating Cancer.,  12  (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580]

Source

Source(1):

• Scientific Literature