ID: ALA4514088

Max Phase: Preclinical

Molecular Formula: C26H22ClF3N6O3S2

Molecular Weight: 623.08

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NN/C(=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H22ClF3N6O3S2/c27-18-7-5-17(6-8-18)24(37)31-32-25(35-13-1-2-14-35)34-41(38,39)20-11-9-19(10-12-20)36-21(22-4-3-15-40-22)16-23(33-36)26(28,29)30/h3-12,15-16H,1-2,13-14H2,(H,31,37)(H,32,34)

Standard InChI Key:  CRVWIGCXKLMHBL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 623.08

Molecular Weight (Monoisotopic): 622.0835

AlogP: 5.35

#Rotatable Bonds: 5

Polar Surface Area: 108.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.61

CX Basic pKa: 1.49

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.86

References

1. Jiang M, Peng L, Yang K, Wang T, Yan X, Jiang T, Xu J, Qi J, Zhou H, Qian N, Zhou Q, Chen B, Xu X, Deng L, Yang C..  (2019)  Development of Small-Molecules Targeting Receptor Activator of Nuclear Factor-κB Ligand (RANKL)-Receptor Activator of Nuclear Factor-κB (RANK) Protein-Protein Interaction by Structure-Based Virtual Screening and Hit Optimization.,  62  (11): [PMID:31082234] [10.1021/acs.jmedchem.8b02027]

Source

Source(1):

• Scientific Literature