ID: ALA3133764

Max Phase: Preclinical

Molecular Formula: C17H17N5O2

Molecular Weight: 323.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccccc23)n1

Standard InChI:  InChI=1S/C17H17N5O2/c18-16-19-6-5-14(20-16)13-11-22(15-4-2-1-3-12(13)15)17(23)21-7-9-24-10-8-21/h1-6,11H,7-10H2,(H2,18,19,20)

Standard InChI Key:  LPKKUOLLRBTWKX-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: 323.36

Molecular Weight (Monoisotopic): 323.1382

AlogP: 1.98

#Rotatable Bonds: 1

Polar Surface Area: 86.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.66

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.06

References

1. Bharate SB, Yadav RR, Khan SI, Tekwani BL, Jacob MR, Khan IA, Vishwakarma RA.  (2013)  Meridianin G and its analogs as antimalarial agents,  4  (6): [10.1039/C3MD00097D]

2. Yadav RR, Khan SI, Singh S, Khan IA, Vishwakarma RA, Bharate SB..  (2015)  Synthesis, antimalarial and antitubercular activities of meridianin derivatives.,  98  [PMID:26005918] [10.1016/j.ejmech.2015.05.020]

3. Yadav RR, Sharma S, Joshi P, Wani A, Vishwakarma RA, Kumar A, Bharate SB..  (2015)  Meridianin derivatives as potent Dyrk1A inhibitors and neuroprotective agents.,  25  (15): [PMID:26048785] [10.1016/j.bmcl.2015.05.034]

Source

Source(1):

• Scientific Literature