ID: ALA4791490

Max Phase: Preclinical

Molecular Formula: C16H15N5

Molecular Weight: 277.33

Molecule Type: Unknown

Representations

Canonical SMILES:  c1cnc2c(c1)CCC/C2=N\Nc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H15N5/c1-2-8-13-12(7-1)18-16(19-13)21-20-14-9-3-5-11-6-4-10-17-15(11)14/h1-2,4,6-8,10H,3,5,9H2,(H2,18,19,21)/b20-14+

Standard InChI Key:  RAKVRAHSECQXBX-XSFVSMFZSA-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: 277.33

Molecular Weight (Monoisotopic): 277.1327

AlogP: 3.11

#Rotatable Bonds: 2

Polar Surface Area: 65.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa: 5.45

CX LogP: 3.53

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -1.05

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