ID: ALA129396

Max Phase: Preclinical

Molecular Formula: C16H16N4O2S2

Molecular Weight: 360.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cnc(CSc2cnc(NC(=O)Cc3cccnc3)s2)o1

Standard InChI:  InChI=1S/C16H16N4O2S2/c1-2-12-8-18-14(22-12)10-23-15-9-19-16(24-15)20-13(21)6-11-4-3-5-17-7-11/h3-5,7-9H,2,6,10H2,1H3,(H,19,20,21)

Standard InChI Key:  NDUNPMAPBHPTHE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 360.46

Molecular Weight (Monoisotopic): 360.0715

AlogP: 3.56

#Rotatable Bonds: 7

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.94

CX Basic pKa: 4.87

CX LogP: 2.12

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.81

References

1. Kim KS, Kimball SD, Misra RN, Rawlins DB, Hunt JT, Xiao HY, Lu S, Qian L, Han WC, Shan W, Mitt T, Cai ZW, Poss MA, Zhu H, Sack JS, Tokarski JS, Chang CY, Pavletich N, Kamath A, Humphreys WG, Marathe P, Bursuker I, Kellar KA, Roongta U, Batorsky R, Mulheron JG, Bol D, Fairchild CR, Lee FY, Webster KR..  (2002)  Discovery of aminothiazole inhibitors of cyclin-dependent kinase 2: synthesis, X-ray crystallographic analysis, and biological activities.,  45  (18): [PMID:12190313] [10.1021/jm0201520]

2. Tadesse S, Caldon EC, Tilley W, Wang S..  (2019)  Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.,  62  (9): [PMID:30543440] [10.1021/acs.jmedchem.8b01469]

Source

Source(1):

• Scientific Literature