ID: ALA5284785

Max Phase: Preclinical

Molecular Formula: C19H18BrN3O3S

Molecular Weight: 448.34

Representations

Canonical SMILES:  O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N=C1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H18BrN3O3S/c20-15-8-6-14(7-9-15)17-18(24)22-19(21-17)10-12-23(13-11-19)27(25,26)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,24)

Standard InChI Key:  RYMXZGZXOABCOY-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: 448.34

Molecular Weight (Monoisotopic): 447.0252

AlogP: 2.55

#Rotatable Bonds: 3

Polar Surface Area: 78.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.83

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.22

References

1. Bhuiyan AI, Choi AH, Ghoshal S, Adiele UA, Dana D, Choi JY, Fath KR, Talele TT, Pathak SK..  (2023)  Identification of a novel spirocyclic Nek2 inhibitor using high throughput virtual screening.,  88  [PMID:37094724] [10.1016/j.bmcl.2023.129288]

Source

Source(1):

• Scientific Literature