ID: ALA5266891

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N4O

Molecular Weight: 401.30

Representations

Canonical SMILES:  O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3ncccc3n2)CC1

Standard InChI:  InChI=1S/C20H18Cl2N4O/c21-15-4-3-14(12-16(15)22)13-20(27)26-10-8-25(9-11-26)19-6-5-17-18(24-19)2-1-7-23-17/h1-7,12H,8-11,13H2

Standard InChI Key:  IEDTZTCYPMSQJL-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: 401.30

Molecular Weight (Monoisotopic): 400.0858

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.99

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.91

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