ID: ALA3133766

Max Phase: Preclinical

Molecular Formula: C18H19BrN6O

Molecular Weight: 415.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)CC1

Standard InChI:  InChI=1S/C18H19BrN6O/c1-23-6-8-24(9-7-23)18(26)25-11-14(15-4-5-21-17(20)22-15)13-10-12(19)2-3-16(13)25/h2-5,10-11H,6-9H2,1H3,(H2,20,21,22)

Standard InChI Key:  QHSPVMPZXAQKBB-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: 415.30

Molecular Weight (Monoisotopic): 414.0804

AlogP: 2.66

#Rotatable Bonds: 1

Polar Surface Area: 80.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.90

CX LogP: 2.08

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.92

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