ID: ALA5285754

Max Phase: Preclinical

Molecular Formula: C14H16BrN3O3S

Molecular Weight: 386.27

Representations

Canonical SMILES:  CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2

Standard InChI:  InChI=1S/C14H16BrN3O3S/c1-22(20,21)18-8-6-14(7-9-18)16-12(13(19)17-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,17,19)

Standard InChI Key:  PTJHYSBTEDYVLZ-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: 386.27

Molecular Weight (Monoisotopic): 385.0096

AlogP: 1.12

#Rotatable Bonds: 2

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: 9.88

CX Basic pKa:

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.07

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