ID: ALA5287919

Max Phase: Preclinical

Molecular Formula: C19H18N4O3S2

Molecular Weight: 414.51

Representations

Canonical SMILES:  O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2ccccc2)cn1

Standard InChI:  InChI=1S/C19H18N4O3S2/c24-18(10-15-12-27-19(21-15)23-28(25,26)16-7-8-16)22-17-9-6-14(11-20-17)13-4-2-1-3-5-13/h1-6,9,11-12,16H,7-8,10H2,(H,21,23)(H,20,22,24)

Standard InChI Key:  MJOFWACRQRIBLW-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: 414.51

Molecular Weight (Monoisotopic): 414.0820

AlogP: 3.29

#Rotatable Bonds: 7

Polar Surface Area: 101.05

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.48

CX Basic pKa: 3.59

CX LogP: 2.94

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -2.13

References

1. Novak A, Laughton D, Lane R, Blackham E, Thomas J, Chatzopoulou E, Wrigglesworth J, Quddus A, Ahmed S, Cousin D, Duffy L, Dubois N, Unitt J, Orban K, Browne E, Ward M, Mycock D, Ieva M, Bland N, George P, Bourne T, Asnagli H, Birch L, Jones G..  (2022)  Discovery and Optimization of Potent and Orally Available CTP Synthetase Inhibitors for Use in Treatment of Diseases Driven by Aberrant Immune Cell Proliferation.,  65  (24.0): [PMID:36449304] [10.1021/acs.jmedchem.2c01446]

Source

Source(1):

• Scientific Literature