ID: ALA5180247

Max Phase: Preclinical

Molecular Formula: C28H27BClN5O4

Molecular Weight: 543.82

Representations

Canonical SMILES:  COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc(B(O)O)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C28H27BClN5O4/c1-17-33-34-28-24(16-26(36)31-14-13-18-3-7-20(8-4-18)29(37)38)32-27(19-5-9-21(30)10-6-19)23-15-22(39-2)11-12-25(23)35(17)28/h3-12,15,24,37-38H,13-14,16H2,1-2H3,(H,31,36)/t24-/m0/s1

Standard InChI Key:  QOVSOGYZAUGXKR-DEOSSOPVSA-N

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

Properties

Molecular Weight: 543.82

Molecular Weight (Monoisotopic): 543.1845

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kargbo RB..  (2022)  Therapeutic and Effective CURE-PRO Molecules for E3 Ligase-Mediated Targeted Protein Degradation.,  13  (8.0): [PMID:35978695] [10.1021/acsmedchemlett.2c00315]

Source

Source(1):

• Scientific Literature