N-(11-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)amino)undecyl)-2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzamide

ID: ALA5272270

Chembl Id: CHEMBL5272270

Max Phase: Preclinical

Molecular Formula: C40H45FN6O5

Molecular Weight: 708.84

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3c(NCCCCCCCCCCCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)cccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C40H45FN6O5/c41-32-18-17-26(24-34-27-13-8-9-14-28(27)38(50)46-45-34)23-30(32)37(49)43-22-11-7-5-3-1-2-4-6-10-21-42-33-16-12-15-29-31(33)25-47(40(29)52)35-19-20-36(48)44-39(35)51/h8-9,12-18,23,35,42H,1-7,10-11,19-22,24-25H2,(H,43,49)(H,46,50)(H,44,48,51)

Standard InChI Key:  PTVNLMRNVXJPNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272270

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 708.84

Molecular Weight (Monoisotopic): 708.3435

AlogP: 5.77

#Rotatable Bonds: 17

Polar Surface Area: 153.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.95

CX Basic pKa: 3.18

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: -0.77

References

1. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature