ID: ALA5291040

Max Phase: Preclinical

Molecular Formula: C20H18BrN3O2

Molecular Weight: 412.29

Representations

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

Standard InChI:  InChI=1S/C20H18BrN3O2/c21-16-8-6-14(7-9-16)17-18(25)23-20(22-17)10-12-24(13-11-20)19(26)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,23,25)

Standard InChI Key:  RBOPPFXFXGEDNN-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: 412.29

Molecular Weight (Monoisotopic): 411.0582

AlogP: 3.00

#Rotatable Bonds: 2

Polar Surface Area: 61.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.13

CX Basic pKa: 0.06

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -0.93

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