ID: ALA3133773

Max Phase: Preclinical

Molecular Formula: C17H12BrClN4S

Molecular Weight: 419.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccc(-c2cn(Cc3ccc(Cl)s3)c3ccc(Br)cc23)n1

Standard InChI:  InChI=1S/C17H12BrClN4S/c18-10-1-3-15-12(7-10)13(14-5-6-21-17(20)22-14)9-23(15)8-11-2-4-16(19)24-11/h1-7,9H,8H2,(H2,20,21,22)

Standard InChI Key:  ABAKWILRRNDVEI-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: 419.74

Molecular Weight (Monoisotopic): 417.9655

AlogP: 5.21

#Rotatable Bonds: 3

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.73

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.69

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