ID: ALA3250265

Max Phase: Preclinical

Molecular Formula: C15H16N4OS

Molecular Weight: 300.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1

Standard InChI:  InChI=1S/C15H16N4OS/c1-11(14-5-3-4-10-16-14)18-19-15(21)17-12-6-8-13(20-2)9-7-12/h3-10H,1-2H3,(H2,17,19,21)/b18-11+

Standard InChI Key:  BUKLFMWIAUNZPZ-WOJGMQOQSA-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: 300.39

Molecular Weight (Monoisotopic): 300.1045

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 58.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa: 2.88

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -1.95

References

1. Klayman DL, Bartosevich JF, Griffin TS, Mason CJ, Scovill JP..  (1979)  2-Acetylpyridine thiosemicarbazones. 1. A new class of potential antimalarial agents.,  22  (7): [PMID:376848] [10.1021/jm00193a020]

2. Zhang XH,Bo-Wang null,Tao YY,Ma Q,Wang HJ,He ZX,Wu HP,Li YH,Zhao B,Ma LY,Liu HM.  (2020)  Thiosemicarbazone-based lead optimization to discover high-efficiency and low-toxicity anti-gastric cancer agents.,  199  [PMID:32438199] [10.1016/j.ejmech.2020.112349]

3. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G.  (2016)  Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance.,  117  [PMID:27161177] [10.1016/j.ejmech.2016.03.078]

Source

Source(1):

• Scientific Literature