ID: ALA4794734

Max Phase: Preclinical

Molecular Formula: C16H14N4S

Molecular Weight: 294.38

Molecule Type: Unknown

Representations

Canonical SMILES:  c1cnc2c(c1)CCC/C2=N\Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C16H14N4S/c1-2-9-14-12(7-1)18-16(21-14)20-19-13-8-3-5-11-6-4-10-17-15(11)13/h1-2,4,6-7,9-10H,3,5,8H2,(H,18,20)/b19-13+

Standard InChI Key:  GYINVIIQVGQIDJ-CPNJWEJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 294.38

Molecular Weight (Monoisotopic): 294.0939

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 50.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.23

CX Basic pKa: 3.33

CX LogP: 4.39

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.72

References

1. Chen G,Niu C,Yi J,Sun L,Cao H,Fang Y,Jin T,Li Y,Lou C,Kang J,Wei W,Zhu J.  (2019)  Novel Triapine Derivative Induces Copper-Dependent Cell Death in Hematopoietic Cancers.,  62  (6.0): [PMID:30835473] [10.1021/acs.jmedchem.8b01996]

Source

Source(1):

• Scientific Literature