ID: ALA5178887

Max Phase: Preclinical

Molecular Formula: C36H28N2O4S2

Molecular Weight: 616.76

Representations

Canonical SMILES:  O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N(c3ccccc3)c3ccccc3)cc2)cc1)N(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C36H28N2O4S2/c39-43(40,37(31-13-5-1-6-14-31)32-15-7-2-8-16-32)35-25-21-29(22-26-35)30-23-27-36(28-24-30)44(41,42)38(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H

Standard InChI Key:  VIIWSGQVQYXRRT-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: 616.76

Molecular Weight (Monoisotopic): 616.1490

AlogP: 8.41

#Rotatable Bonds: 9

Polar Surface Area: 74.76

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.36

CX LogD: 8.36

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.42

References

1. Arora S, Joshi G, Chaturvedi A, Heuser M, Patil S, Kumar R..  (2022)  A Perspective on Medicinal Chemistry Approaches for Targeting Pyruvate Kinase M2.,  65  (2.0): [PMID:34726055] [10.1021/acs.jmedchem.1c00981]

Source

Source(1):

• Scientific Literature