ID: ALA3133777

Max Phase: Preclinical

Molecular Formula: C16H12BrN3O

Molecular Weight: 342.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(c2c[nH]c3ccc(Br)cc23)Nc2ccccc21

Standard InChI:  InChI=1S/C16H12BrN3O/c17-9-5-6-13-11(7-9)12(8-18-13)15-19-14-4-2-1-3-10(14)16(21)20-15/h1-8,15,18-19H,(H,20,21)

Standard InChI Key:  QPAUXWJLCLEWAG-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: 342.20

Molecular Weight (Monoisotopic): 341.0164

AlogP: 3.78

#Rotatable Bonds: 1

Polar Surface Area: 56.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa:

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -0.48

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