ID: ALA5179096

Max Phase: Preclinical

Molecular Formula: C28H26N4O3S3

Molecular Weight: 562.74

Representations

Canonical SMILES:  O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(=S)SCc2cccnc2)CC1

Standard InChI:  InChI=1S/C28H26N4O3S3/c33-27(32-16-12-23(13-17-32)28(36)37-19-20-4-2-14-29-18-20)22-8-10-24(11-9-22)31-38(34,35)25-7-1-5-21-6-3-15-30-26(21)25/h1-11,14-15,18,23,31H,12-13,16-17,19H2

Standard InChI Key:  MOZDTDKCLZHWOI-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: 562.74

Molecular Weight (Monoisotopic): 562.1167

AlogP: 5.54

#Rotatable Bonds: 7

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.84

CX Basic pKa: 4.85

CX LogP: 4.10

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.76

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