1-(5-(4-((4-(4-(2-butyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)-2,6-dimethoxyphenoxy)piperidin-1-yl)methyl)piperidine-1-carbonyl)-2-chlorophenyl)dihydropyrimidine-2,4(1H,3H)-dione

ID: ALA4856509

PubChem CID: 156178933

Max Phase: Preclinical

Molecular Formula: C42H49ClN6O7

Molecular Weight: 785.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCn1cc(-c2cc(OC)c(OC3CCN(CC4CCN(C(=O)c5ccc(Cl)c(N6CCC(=O)NC6=O)c5)CC4)CC3)c(OC)c2)c2ccncc2c1=O

Standard InChI:  InChI=1S/C42H49ClN6O7/c1-4-5-15-48-26-33(31-8-14-44-24-32(31)41(48)52)29-22-36(54-2)39(37(23-29)55-3)56-30-11-16-46(17-12-30)25-27-9-18-47(19-10-27)40(51)28-6-7-34(43)35(21-28)49-20-13-38(50)45-42(49)53/h6-8,14,21-24,26-27,30H,4-5,9-13,15-20,25H2,1-3H3,(H,45,50,53)

Standard InChI Key:  XGYWVYJNKZAZLG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4856509

   ---

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: 785.34

Molecular Weight (Monoisotopic): 784.3351

AlogP: 6.38

#Rotatable Bonds: 12

Polar Surface Area: 135.54

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.28

CX Basic pKa: 9.17

CX LogP: 3.51

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.17

Np Likeness Score: -0.90

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