1-(5-(4-(((3S,4S)-4-(4-(2-butyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy)-3-fluoropiperidin-1-yl)methyl)piperidine-1-carbonyl)-2-methoxyphenyl)dihydropyrimidine-2,4(1H,3H)-dione

ID: ALA4849853

PubChem CID: 164610571

Max Phase: Preclinical

Molecular Formula: C41H45F3N6O6

Molecular Weight: 774.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCn1cc(-c2cc(F)c(O[C@H]3CCN(CC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)C[C@@H]3F)c(F)c2)c2ccncc2c1=O

Standard InChI:  InChI=1S/C41H45F3N6O6/c1-3-4-13-49-23-30(28-7-12-45-21-29(28)40(49)53)27-18-31(42)38(32(43)19-27)56-35-10-14-47(24-33(35)44)22-25-8-15-48(16-9-25)39(52)26-5-6-36(55-2)34(20-26)50-17-11-37(51)46-41(50)54/h5-7,12,18-21,23,25,33,35H,3-4,8-11,13-17,22,24H2,1-2H3,(H,46,51,54)/t33-,35-/m0/s1

Standard InChI Key:  WJKOYUQUWSPEDI-LRHLLKFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4849853

   ---

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: 774.84

Molecular Weight (Monoisotopic): 774.3353

AlogP: 5.94

#Rotatable Bonds: 11

Polar Surface Area: 126.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.12

CX Basic pKa: 7.56

CX LogP: 3.55

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.20

Np Likeness Score: -0.89

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