ID: ALA4096967

Max Phase: Preclinical

Molecular Formula: C26H20N4O2S

Molecular Weight: 452.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cccc(NC(=O)C2CN(c3ccccc3)CC(=O)N2c2ccc3ccsc3c2)c1

Standard InChI:  InChI=1S/C26H20N4O2S/c27-15-18-5-4-6-20(13-18)28-26(32)23-16-29(21-7-2-1-3-8-21)17-25(31)30(23)22-10-9-19-11-12-33-24(19)14-22/h1-14,23H,16-17H2,(H,28,32)

Standard InChI Key:  GJLKPNRVZNNCQE-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: 452.54

Molecular Weight (Monoisotopic): 452.1307

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 76.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.59

CX Basic pKa:

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.77

References

1. Kounde CS, Yeo HQ, Wang QY, Wan KF, Dong H, Karuna R, Dix I, Wagner T, Zou B, Simon O, Bonamy GMC, Yeung BKS, Yokokawa F..  (2017)  Discovery of 2-oxopiperazine dengue inhibitors by scaffold morphing of a phenotypic high-throughput screening hit.,  27  (6): [PMID:28216045] [10.1016/j.bmcl.2017.02.005]

Source

Source(1):

• Scientific Literature