1-(2-chloro-5-(4-(1-(2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)phenethyl)piperidin-4-yloxy)piperidine-1-carbonyl)phenyl)dihydropyrimidine-2,4(1H,3H)-dione

ID: ALA4853991

PubChem CID: 156177386

Max Phase: Preclinical

Molecular Formula: C40H45ClN6O7

Molecular Weight: 757.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CCN1CCC(OC2CCN(C(=O)c3ccc(Cl)c(N4CCC(=O)NC4=O)c3)CC2)CC1

Standard InChI:  InChI=1S/C40H45ClN6O7/c1-44-24-32(29-6-13-42-23-31(29)39(44)50)26-21-35(52-2)30(36(22-26)53-3)11-16-45-14-7-27(8-15-45)54-28-9-17-46(18-10-28)38(49)25-4-5-33(41)34(20-25)47-19-12-37(48)43-40(47)51/h4-6,13,20-24,27-28H,7-12,14-19H2,1-3H3,(H,43,48,51)

Standard InChI Key:  QCZROHALGMEVOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4853991

   ---

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: 757.29

Molecular Weight (Monoisotopic): 756.3038

AlogP: 5.05

#Rotatable Bonds: 10

Polar Surface Area: 135.54

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.27

CX Basic pKa: 8.40

CX LogP: 2.05

CX LogD: 1.01

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.24

Np Likeness Score: -0.63

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