ID: ALA5187654

Max Phase: Preclinical

Molecular Formula: C26H29N3O3S

Molecular Weight: 463.60

Representations

Canonical SMILES:  Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1

Standard InChI:  InChI=1S/C26H29N3O3S/c1-20-8-9-21(2)25(18-20)33(31,32)27-24-12-10-23(11-13-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3

Standard InChI Key:  WGHPVQBOFUCPDO-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: 463.60

Molecular Weight (Monoisotopic): 463.1930

AlogP: 4.06

#Rotatable Bonds: 6

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.78

CX Basic pKa: 6.82

CX LogP: 4.05

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.89

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