ID: ALA5170943

Max Phase: Preclinical

Molecular Formula: C27H24F2N4O3S

Molecular Weight: 522.58

Representations

Canonical SMILES:  [2H]C([2H])(c1cc(F)cc(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1

Standard InChI:  InChI=1S/C27H24F2N4O3S/c28-22-15-19(16-23(29)17-22)18-32-11-13-33(14-12-32)27(34)21-6-8-24(9-7-21)31-37(35,36)25-5-1-3-20-4-2-10-30-26(20)25/h1-10,15-17,31H,11-14,18H2/i18D2

Standard InChI Key:  AJWAVZWRNVFVIU-CPLZMPMBSA-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: 522.58

Molecular Weight (Monoisotopic): 522.1537

AlogP: 4.27

#Rotatable Bonds: 6

Polar Surface Area: 82.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.85

CX Basic pKa: 5.46

CX LogP: 3.61

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.96

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