ID: ALA5190425

Max Phase: Preclinical

Molecular Formula: C26H28BN5O4

Molecular Weight: 485.35

Representations

Canonical SMILES:  CON(C)C(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2

Standard InChI:  InChI=1S/C26H28BN5O4/c1-16-13-21-19(25(33)31(2)36-3)9-6-12-23(21)32(16)26-29-22-11-5-10-20(22)24(30-26)28-15-17-7-4-8-18(14-17)27(34)35/h4,6-9,12-14,34-35H,5,10-11,15H2,1-3H3,(H,28,29,30)

Standard InChI Key:  MMMYYLJYVUDQMH-UHFFFAOYSA-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: 485.35

Molecular Weight (Monoisotopic): 485.2234

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. Wang X, Wen T, Miao H, Hu W, Lei M, Zhu Y..  (2022)  Discovery of a new class of valosine containing protein (VCP/P97) inhibitors for the treatment of colorectal cancer.,  74  [PMID:36228523] [10.1016/j.bmc.2022.117050]

Source

Source(1):

• Scientific Literature