ethyl 2-amino-4-(4-bromophenyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ID: ALA5275929

Chembl Id: CHEMBL5275929

Max Phase: Preclinical

Molecular Formula: C24H22BrN3O5

Molecular Weight: 512.36

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C24H22BrN3O5/c1-2-33-24(30)22-20(14-9-11-15(25)12-10-14)21-18(7-4-8-19(21)29)27(23(22)26)16-5-3-6-17(13-16)28(31)32/h3,5-6,9-13,20H,2,4,7-8,26H2,1H3

Standard InChI Key:  YYNQZTNUIPOJBV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275929

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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: 512.36

Molecular Weight (Monoisotopic): 511.0743

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 115.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.32

References

1. Chen T, Zhu G, Meng X, Zhang X..  (2020)  Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury.,  207  [PMID:32916382] [10.1016/j.ejmech.2020.112660]

Source

Source(1):

• Scientific Literature