ID: ALA4284888

Max Phase: Preclinical

Molecular Formula: C13H13Cl2N3O

Molecular Weight: 298.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N

Standard InChI:  InChI=1S/C13H13Cl2N3O/c1-3-11(19)18-13(16)12(7(2)17-18)8-4-5-9(14)10(15)6-8/h4-6H,3,16H2,1-2H3

Standard InChI Key:  KTYWQJFYNDDTGG-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: 298.17

Molecular Weight (Monoisotopic): 297.0436

AlogP: 3.80

#Rotatable Bonds: 2

Polar Surface Area: 60.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.23

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.33

References

1. Pippione AC, Sainas S, Federico A, Lupino E, Piccinini M, Kubbutat M, Contreras JM, Morice C, Barge A, Ducime A, Boschi D, Al-Karadaghi S, Lolli ML..  (2018)  N-Acetyl-3-aminopyrazoles block the non-canonical NF-kB cascade by selectively inhibiting NIK.,  9  (6): [PMID:30108985] [10.1039/C8MD00068A]

Source

Source(1):

• Scientific Literature