ID: ALA5192185

Max Phase: Preclinical

Molecular Formula: C26H19N3O4S

Molecular Weight: 469.52

Representations

Canonical SMILES:  C#Cc1cccc(Oc2ncnc3ccc(OCc4ccc(S(=O)(=O)N(C)C#C)cc4)cc23)c1

Standard InChI:  InChI=1S/C26H19N3O4S/c1-4-19-7-6-8-22(15-19)33-26-24-16-21(11-14-25(24)27-18-28-26)32-17-20-9-12-23(13-10-20)34(30,31)29(3)5-2/h1-2,6-16,18H,17H2,3H3

Standard InChI Key:  DVPGLMQVEAWGCU-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: 469.52

Molecular Weight (Monoisotopic): 469.1096

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 81.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.20

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.41

References

1. Li S, Zhang P, Xu F, Hu S, Liu J, Tan Y, Tu Z, Sun H, Zhang ZM, He QY, Sun P, Ding K, Li Z..  (2022)  Ynamide Electrophile for the Profiling of Ligandable Carboxyl Residues in Live Cells and the Development of New Covalent Inhibitors.,  65  (15.0): [PMID:35880853] [10.1021/acs.jmedchem.2c00272]

Source

Source(1):

• Scientific Literature