ID: ALA5204261

Max Phase: Preclinical

Molecular Formula: C21H27BrN2OS

Molecular Weight: 435.43

Representations

Canonical SMILES:  CC(C)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1

Standard InChI:  InChI=1S/C21H27BrN2OS/c1-12(2)16-3-4-18(17(22)8-16)23-20(26)24-19(25)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H2,23,24,25,26)

Standard InChI Key:  PRBMAGHYRALAOF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 435.43

Molecular Weight (Monoisotopic): 434.1027

AlogP: 5.60

#Rotatable Bonds: 3

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.22

References

1. Mahmood A, Ali Shah SJ, Iqbal J..  (2022)  Design and synthesis of adamantane-1-carbonyl thiourea derivatives as potent and selective inhibitors of h-P2X4 and h-P2X7 receptors: An Emerging therapeutic tool for treatment of inflammation and neurological disorders.,  231  [PMID:35123298] [10.1016/j.ejmech.2022.114162]

Source

Source(1):

• Scientific Literature