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

ID: ALA4846259

PubChem CID: 156178507

Max Phase: Preclinical

Molecular Formula: C42H49FN6O7

Molecular Weight: 768.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCn1cc(-c2ccc(O[C@H]3CCN(CC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)C[C@@H]3F)c(OC)c2)c2ccncc2c1=O

Standard InChI:  InChI=1S/C42H49FN6O7/c1-4-5-16-48-25-32(30-10-15-44-23-31(30)41(48)52)28-6-9-37(38(22-28)55-3)56-35-13-17-46(26-33(35)43)24-27-11-18-47(19-12-27)40(51)29-7-8-36(54-2)34(21-29)49-20-14-39(50)45-42(49)53/h6-10,15,21-23,25,27,33,35H,4-5,11-14,16-20,24,26H2,1-3H3,(H,45,50,53)/t33-,35-/m0/s1

Standard InChI Key:  RHYLAIPZKCALML-LRHLLKFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846259

   ---

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: 768.89

Molecular Weight (Monoisotopic): 768.3647

AlogP: 5.67

#Rotatable Bonds: 12

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: 11.12

CX Basic pKa: 7.75

CX LogP: 3.11

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.19

Np Likeness Score: -0.80

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