ID: ALA5277468

Max Phase: Preclinical

Molecular Formula: C21H22N4O3S2

Molecular Weight: 442.57

Representations

Canonical SMILES:  CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1

Standard InChI:  InChI=1S/C21H22N4O3S2/c1-21(2,18-13-29-20(24-18)25-30(27,28)17-9-10-17)19(26)23-16-7-5-14(6-8-16)15-4-3-11-22-12-15/h3-8,11-13,17H,9-10H2,1-2H3,(H,23,26)(H,24,25)

Standard InChI Key:  DPLOYGIYFRQQBR-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: 442.57

Molecular Weight (Monoisotopic): 442.1133

AlogP: 4.03

#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: 4.72

CX LogP: 3.32

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.67

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