ID: ALA3133765

Max Phase: Preclinical

Molecular Formula: C18H20N6O

Molecular Weight: 336.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)CC1

Standard InChI:  InChI=1S/C18H20N6O/c1-22-8-10-23(11-9-22)18(25)24-12-14(13-4-2-3-5-16(13)24)15-6-7-20-17(19)21-15/h2-7,12H,8-11H2,1H3,(H2,19,20,21)

Standard InChI Key:  XDTLROCWMUHOGN-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: 336.40

Molecular Weight (Monoisotopic): 336.1699

AlogP: 1.90

#Rotatable Bonds: 1

Polar Surface Area: 80.28

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: 6.90

CX LogP: 1.31

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.90

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