ID: ALA5270631

Max Phase: Preclinical

Molecular Formula: C19H17Cl2N3O2S

Molecular Weight: 422.34

Representations

Canonical SMILES:  O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3[nH]c(=O)sc3c2)CC1

Standard InChI:  InChI=1S/C19H17Cl2N3O2S/c20-14-3-1-12(9-15(14)21)10-18(25)24-7-5-23(6-8-24)13-2-4-16-17(11-13)27-19(26)22-16/h1-4,9,11H,5-8,10H2,(H,22,26)

Standard InChI Key:  GRLDOMMCDIXOTH-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: 422.34

Molecular Weight (Monoisotopic): 421.0419

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 56.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.90

CX Basic pKa: 1.68

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.63

References

1. Oboh E, Teixeira JE, Schubert TJ, Maribona AS, Denman BN, Patel R, Huston CD, Meyers MJ..  (2023)  Structure-Activity relationships of replacements for the triazolopyridazine of Anti-Cryptosporidium lead SLU-2633.,  86  [PMID:37148788] [10.1016/j.bmc.2023.117295]

Source

Source(1):

• Scientific Literature