N-(9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8-octahydroacridin-10(9H)-yl)isonicotinamide

ID: ALA1762047

Chembl Id: CHEMBL1762047

PubChem CID: 54580383

Max Phase: Preclinical

Molecular Formula: C30H33N3O4

Molecular Weight: 499.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc1

Standard InChI:  InChI=1S/C30H33N3O4/c1-29(2)14-21-26(23(34)16-29)25(18-6-8-20(37-5)9-7-18)27-22(15-30(3,4)17-24(27)35)33(21)32-28(36)19-10-12-31-13-11-19/h6-13,25H,14-17H2,1-5H3,(H,32,36)

Standard InChI Key:  JLJPGAOFJJJEFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1762047

   N-[9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide

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: 499.61

Molecular Weight (Monoisotopic): 499.2471

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 3.18

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.63

Np Likeness Score: -0.66

References

1. Manjashetty TH, Yogeeswari P, Sriram D..  (2011)  Microwave assisted one-pot synthesis of highly potent novel isoniazid analogues.,  21  (7): [PMID:21320779] [10.1016/j.bmcl.2011.01.122]

Source

Source(1):

• Scientific Literature