4-((1-butyl-3-(4-((4-(7-((4-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)benzyl)amino)heptyl)-1H-1,2,3-triazol-1-yl)methoxy)phenyl)ureido)methyl)-N-hydroxybenzamide

ID: ALA5267756

Chembl Id: CHEMBL5267756

Max Phase: Preclinical

Molecular Formula: C49H57N9O7

Molecular Weight: 884.05

Names and Identifiers

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCn2cc(CCCCCCCNCc3ccc(-c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nn2)cc1

Standard InChI:  InChI=1S/C49H57N9O7/c1-2-3-28-56(30-35-15-19-37(20-16-35)46(60)54-64)49(63)51-38-21-23-40(24-22-38)65-33-57-31-39(53-55-57)10-7-5-4-6-8-27-50-29-34-13-17-36(18-14-34)41-11-9-12-42-43(41)32-58(48(42)62)44-25-26-45(59)52-47(44)61/h9,11-24,31,44,50,64H,2-8,10,25-30,32-33H2,1H3,(H,51,63)(H,54,60)(H,52,59,61)

Standard InChI Key:  QVZCWPSDWOGGBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267756

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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: 884.05

Molecular Weight (Monoisotopic): 883.4381

AlogP: 6.98

#Rotatable Bonds: 22

Polar Surface Area: 200.12

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.93

CX Basic pKa: 9.68

CX LogP: 5.61

CX LogD: 4.41

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.02

Np Likeness Score: -0.88

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