2-(2,6-dioxopiperidin-3-yl)-4-((4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)benzyl)oxy)isoindoline-1,3-dione

ID: ALA4644747

Chembl Id: CHEMBL4644747

PubChem CID: 67333690

Max Phase: Preclinical

Molecular Formula: C31H29FN4O5

Molecular Weight: 556.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C31H29FN4O5/c32-22-8-10-23(11-9-22)35-16-14-34(15-17-35)18-20-4-6-21(7-5-20)19-41-26-3-1-2-24-28(26)31(40)36(30(24)39)25-12-13-27(37)33-29(25)38/h1-11,25H,12-19H2,(H,33,37,38)

Standard InChI Key:  LVHBPJYWOSHALG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4644747

   2-(2,6-Dioxopiperidin-3-yl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

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: 556.59

Molecular Weight (Monoisotopic): 556.2122

AlogP: 3.13

#Rotatable Bonds: 7

Polar Surface Area: 99.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.59

CX Basic pKa: 7.78

CX LogP: 3.40

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.45

Np Likeness Score: -0.98

References

1. Hansen JD, Correa M, Nagy MA, Alexander M, Plantevin V, Grant V, Whitefield B, Huang D, Kercher T, Harris R, Narla RK, Leisten J, Tang Y, Moghaddam M, Ebinger K, Piccotti J, Havens CG, Cathers B, Carmichael J, Daniel T, Vessey R, Hamann LG, Leftheris K, Mendy D, Baculi F, LeBrun LA, Khambatta G, Lopez-Girona A..  (2020)  Discovery of CRBN E3 Ligase Modulator CC-92480 for the Treatment of Relapsed and Refractory Multiple Myeloma.,  63  (13): [PMID:32130004] [10.1021/acs.jmedchem.9b01928]

Source

Source(1):

• Scientific Literature