ID: ALA5200796

Max Phase: Preclinical

Molecular Formula: C21H16N2O7S3

Molecular Weight: 504.57

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3cccc4c3OCCO4)c3nsnc23)cc1

Standard InChI:  InChI=1S/C21H16N2O7S3/c1-28-13-5-7-14(8-6-13)32(24,25)16-9-10-17(20-19(16)22-31-23-20)33(26,27)18-4-2-3-15-21(18)30-12-11-29-15/h2-10H,11-12H2,1H3

Standard InChI Key:  CDPVMRJDRNRNKU-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: 504.57

Molecular Weight (Monoisotopic): 504.0120

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 121.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.05

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