2-(2-Hydroxy-ethylamino)-5-nitro-benzo[de]isoquinoline-1,3-dione (ALE-0540)

ID: ALA440470

Chembl Id: CHEMBL440470

Cas Number: 234779-34-1

PubChem CID: 2826530

Max Phase: Preclinical

Molecular Formula: C14H11N3O5

Molecular Weight: 301.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO

Standard InChI:  InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2

Standard InChI Key:  SURCGQGDUADKBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA440470

   1H-Benz(de)isoquinoline-1,3(2H)-dione, 2-((2-hydroxyethyl)amino)-5-nitro-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 301.26

Molecular Weight (Monoisotopic): 301.0699

AlogP: 0.84

#Rotatable Bonds: 4

Polar Surface Area: 112.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.64

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -0.84

References

1. Toogood PL..  (2002)  Inhibition of protein-protein association by small molecules: approaches and progress.,  45  (8): [PMID:11931608] [10.1021/jm010468s]

2. Norman BH, McDermott JS..  (2017)  Targeting the Nerve Growth Factor (NGF) Pathway in Drug Discovery. Potential Applications to New Therapies for Chronic Pain.,  60  (1): [PMID:27779399] [10.1021/acs.jmedchem.6b00964]

Source

Source(1):

• Scientific Literature