ID: ALA5204084

Max Phase: Preclinical

Molecular Formula: C31H30BClN6O5

Molecular Weight: 612.88

Representations

Canonical SMILES:  COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)/C=C/c1cccc(B(O)O)c1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C31H30BClN6O5/c1-19-37-38-31-26(18-29(41)35-15-14-34-28(40)13-6-20-4-3-5-22(16-20)32(42)43)36-30(21-7-9-23(33)10-8-21)25-17-24(44-2)11-12-27(25)39(19)31/h3-13,16-17,26,42-43H,14-15,18H2,1-2H3,(H,34,40)(H,35,41)/b13-6+/t26-/m0/s1

Standard InChI Key:  MGVMNKRTRXINSA-VMTASVPJSA-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: 612.88

Molecular Weight (Monoisotopic): 612.2059

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

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