ID: ALA5273859

Max Phase: Preclinical

Molecular Formula: C30H25N5O3

Molecular Weight: 503.56

Representations

Canonical SMILES:  N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@H]3CN(C(=O)c3ccc4ccccc4c3)C2)c1

Standard InChI:  InChI=1S/C30H25N5O3/c31-15-19-4-3-7-25(13-19)32-30(38)33-26-10-11-27-24-12-20(17-35(27)29(26)37)16-34(18-24)28(36)23-9-8-21-5-1-2-6-22(21)14-23/h1-11,13-14,20,24H,12,16-18H2,(H2,32,33,38)/t20-,24+/m1/s1

Standard InChI Key:  GHTLFIBIXBWORE-YKSBVNFPSA-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: 503.56

Molecular Weight (Monoisotopic): 503.1957

AlogP: 4.78

#Rotatable Bonds: 3

Polar Surface Area: 107.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.04

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.55

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