4-chloro-N-(1-(4-chlorobenzoyl)-2,6-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-p-tolylbenzamide

ID: ALA2285681

Chembl Id: CHEMBL2285681

PubChem CID: 76327316

Max Phase: Preclinical

Molecular Formula: C32H28Cl2N2O2

Molecular Weight: 543.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N(C(=O)c2ccc(Cl)cc2)C2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1

Standard InChI:  InChI=1S/C32H28Cl2N2O2/c1-20-4-15-27(16-5-20)36(32(38)24-9-13-26(34)14-10-24)30-19-22(3)35(29-17-6-21(2)18-28(29)30)31(37)23-7-11-25(33)12-8-23/h4-18,22,30H,19H2,1-3H3

Standard InChI Key:  KKFIHBYZXIPSHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2285681

   4-chloro-N-[1-(4-chlorobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)benzamide

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: 543.49

Molecular Weight (Monoisotopic): 542.1528

AlogP: 8.44

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.21

CX LogD: 8.21

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.99

References

1. Soin T, De Geyter E, Mosallanejad H, Iga M, Martín D, Ozaki S, Kitsuda S, Harada T, Miyagawa H, Stefanou D, Kotzia G, Efrose R, Labropoulou V, Geelen D, Iatrou K, Nakagawa Y, Janssen CR, Smagghe G, Swevers L..  (2010)  Assessment of species specificity of moulting accelerating compounds in Lepidoptera: comparison of activity between Bombyx mori and Spodoptera littoralis by in vitro reporter and in vivo toxicity assays.,  66  (5): [PMID:20069627] [10.1002/ps.1903]

2. Soin T, Swevers L, Kotzia G, Iatrou K, Janssen CR, Rougé P, Harada T, Nakagawa Y, Smagghe G..  (2010)  Comparison of the activity of non-steroidal ecdysone agonists between dipteran and lepidopteran insects, using cell-based EcR reporter assays.,  66  (11): [PMID:20672340] [10.1002/ps.1998]

Source

Source(1):

• Scientific Literature