N1,N9-bis(9-oxo-9,10-dihydroacridin-2-yl)nonanediamide

ID: ALA5288399

Chembl Id: CHEMBL5288399

Max Phase: Preclinical

Molecular Formula: C35H32N4O4

Molecular Weight: 572.67

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCC(=O)Nc1ccc2[nH]c3ccccc3c(=O)c2c1)Nc1ccc2[nH]c3ccccc3c(=O)c2c1

Standard InChI:  InChI=1S/C35H32N4O4/c40-32(36-22-16-18-30-26(20-22)34(42)24-10-6-8-12-28(24)38-30)14-4-2-1-3-5-15-33(41)37-23-17-19-31-27(21-23)35(43)25-11-7-9-13-29(25)39-31/h6-13,16-21H,1-5,14-15H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)

Standard InChI Key:  LINAZFCDSOAAHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288399

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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

Calculated Properties

Molecular Weight: 572.67

Molecular Weight (Monoisotopic): 572.2424

AlogP: 6.98

#Rotatable Bonds: 10

Polar Surface Area: 123.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.15

CX LogD: 9.15

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: -0.37

References

1. Al-Najjar BO, Abbas MA, Sibai OA, Saqallah FG, Al-Kabariti AY..  (2023)  QSAR, structure-based pharmacophore modelling and biological evaluation of novel platelet ADP receptor (P2Y₁₂) antagonist.,  14  (2.0): [PMID:36846363] [10.1039/d2md00285j]

Source

Source(1):

• Scientific Literature