ID: ALA5287112

Max Phase: Preclinical

Molecular Formula: C29H25ClN4O3

Molecular Weight: 513.00

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1

Standard InChI:  InChI=1S/C29H25ClN4O3/c30-23-7-9-24(10-8-23)31-29(37)32-25-11-12-26-22-13-18(16-34(26)28(25)36)15-33(17-22)27(35)21-6-5-19-3-1-2-4-20(19)14-21/h1-12,14,18,22H,13,15-17H2,(H2,31,32,37)/t18-,22+/m1/s1

Standard InChI Key:  QPYKOKWFFLREBN-GCJKJVERSA-N

Molfile:  

 
     RDKit          2D

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 22 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287112

   ---

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

Calculated Properties

Molecular Weight: 513.00

Molecular Weight (Monoisotopic): 512.1615

AlogP: 5.56

#Rotatable Bonds: 3

Polar Surface Area: 83.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.08

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.39

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