ID: ALA5182335

Max Phase: Preclinical

Molecular Formula: C32H29N5O2

Molecular Weight: 515.62

Representations

Canonical SMILES:  Cc1cc2c(NC(=O)/C=C/c3ccccc3)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2

Standard InChI:  InChI=1S/C32H29N5O2/c1-21-18-26-28(34-30(39)17-16-22-8-3-2-4-9-22)14-7-15-29(26)37(21)32-35-27-13-6-12-25(27)31(36-32)33-20-23-10-5-11-24(38)19-23/h2-5,7-11,14-19,38H,6,12-13,20H2,1H3,(H,34,39)(H,33,35,36)/b17-16+

Standard InChI Key:  KTYNZTBHYRXPMV-WUKNDPDISA-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: 515.62

Molecular Weight (Monoisotopic): 515.2321

AlogP: 6.19

#Rotatable Bonds: 7

Polar Surface Area: 92.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.42

CX Basic pKa: 4.39

CX LogP: 6.88

CX LogD: 6.87

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.93

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