ID: ALA5269633

Max Phase: Preclinical

Molecular Formula: C23H26F5N3O4S

Molecular Weight: 535.54

Representations

Canonical SMILES:  O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1

Standard InChI:  InChI=1S/C23H26F5N3O4S/c24-16-17(25)19(27)21(20(28)18(16)26)36(34,35)29-11-15(32)30-1-3-31(4-2-30)22(33)23-8-12-5-13(9-23)7-14(6-12)10-23/h12-14,29H,1-11H2

Standard InChI Key:  WMXAQUWDBTYVQX-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: 535.54

Molecular Weight (Monoisotopic): 535.1564

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 86.79

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.40

CX Basic pKa: 1.17

CX LogP: 2.31

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.15

References

1. Mader L, Watt SKI, Iyer HR, Nguyen L, Kaur H, Keillor JW..  (2023)  The war on hTG2: warhead optimization in small molecule human tissue transglutaminase inhibitors.,  14  (2.0): [PMID:36846370] [10.1039/d2md00378c]

Source

Source(1):

• Scientific Literature