ID: ALA2425197

Max Phase: Preclinical

Molecular Formula: C20H25BrN4S

Molecular Weight: 433.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(C23CC4CC(CC(C4)C2)C3)nn(CNc2ccc(Br)cc2)c1=S

Standard InChI:  InChI=1S/C20H25BrN4S/c1-24-18(20-9-13-6-14(10-20)8-15(7-13)11-20)23-25(19(24)26)12-22-17-4-2-16(21)3-5-17/h2-5,13-15,22H,6-12H2,1H3

Standard InChI Key:  CQELDQVQYAPAOI-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: 433.42

Molecular Weight (Monoisotopic): 432.0983

AlogP: 5.25

#Rotatable Bonds: 4

Polar Surface Area: 34.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.27

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.06

References

1. El-Emam AA, Al-Tamimi AM, Al-Omar MA, Alrashood KA, Habib EE..  (2013)  Synthesis and antimicrobial activity of novel 5-(1-adamantyl)-2-aminomethyl-4-substituted-1,2,4-triazoline-3-thiones.,  68  [PMID:23973821] [10.1016/j.ejmech.2013.07.024]

Source

Source(1):

• Scientific Literature