ID: ALA5267503

Max Phase: Preclinical

Molecular Formula: C26H23N5O3

Molecular Weight: 453.50

Representations

Canonical SMILES:  N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@H]3CN(C(=O)c3ccccc3)C2)c1

Standard InChI:  InChI=1S/C26H23N5O3/c27-13-17-5-4-8-21(12-17)28-26(34)29-22-9-10-23-20-11-18(15-31(23)25(22)33)14-30(16-20)24(32)19-6-2-1-3-7-19/h1-10,12,18,20H,11,14-16H2,(H2,28,29,34)/t18-,20+/m1/s1

Standard InChI Key:  OJDKDKZSNDPXMI-QUCCMNQESA-N

Molecule Features

Natural Product: Yes

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: 453.50

Molecular Weight (Monoisotopic): 453.1801

AlogP: 3.62

#Rotatable Bonds: 3

Polar Surface Area: 107.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa:

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.63

Np Likeness Score: -1.69

References

1. Allardyce D, Adu Mantey P, Szalecka M, Nkwo R, Loizidou EZ..  (2023)  Identification of a new class of proteasome inhibitors based on a naphthyl-azotricyclic-urea-phenyl scaffold.,  14  (3): [PMID:36970145] [10.1039/d2md00404f]

Source

Source(1):

• Scientific Literature