ID: ALA3133772

Max Phase: Preclinical

Molecular Formula: C17H13ClN4S

Molecular Weight: 340.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccc(-c2cn(Cc3ccc(Cl)s3)c3ccccc23)n1

Standard InChI:  InChI=1S/C17H13ClN4S/c18-16-6-5-11(23-16)9-22-10-13(12-3-1-2-4-15(12)22)14-7-8-20-17(19)21-14/h1-8,10H,9H2,(H2,19,20,21)

Standard InChI Key:  HNQYIGPXJTWSMA-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: 340.84

Molecular Weight (Monoisotopic): 340.0549

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.74

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.70

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