ID: ALA2377825

Max Phase: Preclinical

Molecular Formula: C16H13N5O5S2

Molecular Weight: 419.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C16H13N5O5S2/c17-15-14(13(22)11-3-1-2-4-12(11)21(23)24)27-16(20-15)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26)

Standard InChI Key:  JXJHPQHLHQTQQI-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: 419.44

Molecular Weight (Monoisotopic): 419.0358

AlogP: 2.26

#Rotatable Bonds: 6

Polar Surface Area: 171.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.57

CX Basic pKa: 1.05

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: -1.87

References

1. Schonbrunn E, Betzi S, Alam R, Martin MP, Becker A, Han H, Francis R, Chakrasali R, Jakkaraj S, Kazi A, Sebti SM, Cubitt CL, Gebhard AW, Hazlehurst LA, Tash JS, Georg GI..  (2013)  Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.,  56  (10): [PMID:23600925] [10.1021/jm301234k]

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