ID: ALA3133776

Max Phase: Preclinical

Molecular Formula: C15H15BrN4O

Molecular Weight: 347.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C15H15BrN4O/c1-21-7-6-20-9-12(13-4-5-18-15(17)19-13)11-8-10(16)2-3-14(11)20/h2-5,8-9H,6-7H2,1H3,(H2,17,18,19)

Standard InChI Key:  ORSFYVZNJYFHIP-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: 347.22

Molecular Weight (Monoisotopic): 346.0429

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 65.96

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: 3.73

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.28

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