ID: ALA3133768

Max Phase: Preclinical

Molecular Formula: C19H13BrN4O

Molecular Weight: 393.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccc(-c2cn(C(=O)c3ccccc3)c3ccc(Br)cc23)n1

Standard InChI:  InChI=1S/C19H13BrN4O/c20-13-6-7-17-14(10-13)15(16-8-9-22-19(21)23-16)11-24(17)18(25)12-4-2-1-3-5-12/h1-11H,(H2,21,22,23)

Standard InChI Key:  GJCBPZBQMNLFPA-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: 393.24

Molecular Weight (Monoisotopic): 392.0273

AlogP: 4.13

#Rotatable Bonds: 2

Polar Surface Area: 73.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.66

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -0.84

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