ID: ALA4287264

Max Phase: Preclinical

Molecular Formula: C17H11ClN4O

Molecular Weight: 322.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(Cl)c2c(c1)[nH]c1cnccc12)c1cccnc1

Standard InChI:  InChI=1S/C17H11ClN4O/c18-13-6-11(21-17(23)10-2-1-4-19-8-10)7-14-16(13)12-3-5-20-9-15(12)22-14/h1-9,22H,(H,21,23)

Standard InChI Key:  JLKCNQKVDHBCSP-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: 322.76

Molecular Weight (Monoisotopic): 322.0621

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa: 5.46

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.17

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