ID: ALA3133769

Max Phase: Preclinical

Molecular Formula: C21H18N4O2

Molecular Weight: 358.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccccc1C(=O)n1cc(-c2ccnc(N)n2)c2ccccc21

Standard InChI:  InChI=1S/C21H18N4O2/c1-2-27-19-10-6-4-8-15(19)20(26)25-13-16(14-7-3-5-9-18(14)25)17-11-12-23-21(22)24-17/h3-13H,2H2,1H3,(H2,22,23,24)

Standard InChI Key:  HZDOQSKDUCMTGU-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: 358.40

Molecular Weight (Monoisotopic): 358.1430

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 83.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.66

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.97

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, 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