ID: ALA4524342

Max Phase: Preclinical

Molecular Formula: C14H18N6S

Molecular Weight: 302.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2c(c(N3CCc4nc(N)sc4C3)n1)CCCC2

Standard InChI:  InChI=1S/C14H18N6S/c15-13-17-9-4-2-1-3-8(9)12(19-13)20-6-5-10-11(7-20)21-14(16)18-10/h1-7H2,(H2,16,18)(H2,15,17,19)

Standard InChI Key:  ZUSWQNPILSHWQX-UHFFFAOYSA-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: 302.41

Molecular Weight (Monoisotopic): 302.1314

AlogP: 1.54

#Rotatable Bonds: 1

Polar Surface Area: 93.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.49

CX LogP: 2.37

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.49

References

1.  (2018)  Nt5c2 inhibitors useful for the treatment of chemotherapy resistant acute lymphoblastic leukemia, 

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• Patent Bioactivity Data
• MMV Malaria HGL