ID: ALA3133774

Max Phase: Preclinical

Molecular Formula: C27H20N4

Molecular Weight: 400.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccc(-c2cn(Cc3c4ccccc4cc4ccccc34)c3ccccc23)n1

Standard InChI:  InChI=1S/C27H20N4/c28-27-29-14-13-25(30-27)24-17-31(26-12-6-5-11-22(24)26)16-23-20-9-3-1-7-18(20)15-19-8-2-4-10-21(19)23/h1-15,17H,16H2,(H2,28,29,30)

Standard InChI Key:  VDUULQROOQOUIH-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: 400.49

Molecular Weight (Monoisotopic): 400.1688

AlogP: 6.04

#Rotatable Bonds: 3

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.74

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 6

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.67

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