ID: ALA4283832

Max Phase: Preclinical

Molecular Formula: C15H15Cl2N3O

Molecular Weight: 324.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(C(=O)C2CCC2)c(N)c1-c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C15H15Cl2N3O/c1-8-13(10-5-6-11(16)12(17)7-10)14(18)20(19-8)15(21)9-3-2-4-9/h5-7,9H,2-4,18H2,1H3

Standard InChI Key:  IVRWFRCEURYSHX-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: 324.21

Molecular Weight (Monoisotopic): 323.0592

AlogP: 4.19

#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: 1.22

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -1.30

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