ID: ALA3133771

Max Phase: Preclinical

Molecular Formula: C18H16BrN5O

Molecular Weight: 398.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(C)c1Cn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C18H16BrN5O/c1-10-14(11(2)25-23-10)8-24-9-15(16-5-6-21-18(20)22-16)13-7-12(19)3-4-17(13)24/h3-7,9H,8H2,1-2H3,(H2,20,21,22)

Standard InChI Key:  DLWYCZUBEJVNJW-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: 398.26

Molecular Weight (Monoisotopic): 397.0538

AlogP: 4.10

#Rotatable Bonds: 3

Polar Surface Area: 82.76

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: 3.73

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.58

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