ID: ALA5201618

Max Phase: Preclinical

Molecular Formula: C33H31N5O3

Molecular Weight: 545.64

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)Nc2cccc3c2cc(C)n3-c2nc3c(c(NCc4cccc(O)c4)n2)CCC3)cc1

Standard InChI:  InChI=1S/C33H31N5O3/c1-21-18-27-29(35-31(40)17-14-22-12-15-25(41-2)16-13-22)10-5-11-30(27)38(21)33-36-28-9-4-8-26(28)32(37-33)34-20-23-6-3-7-24(39)19-23/h3,5-7,10-19,39H,4,8-9,20H2,1-2H3,(H,35,40)(H,34,36,37)/b17-14+

Standard InChI Key:  OSVGNTOSAZOOIY-SAPNQHFASA-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: 545.64

Molecular Weight (Monoisotopic): 545.2427

AlogP: 6.20

#Rotatable Bonds: 8

Polar Surface Area: 101.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.42

CX Basic pKa: 4.39

CX LogP: 6.72

CX LogD: 6.71

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.90

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