2-(2-(2-(4-(Ethylamino)-3-nitrophenyl)-3-hydroxy-4-oxo-1,4-dihydroquinoline-7-carboxamido)ethoxy)ethyl 2-(2-oxohexahydro-1H-thieno[3,4-d]-imidazol-4-yl)acetate

ID: ALA4066032

Chembl Id: CHEMBL4066032

PubChem CID: 137633931

Max Phase: Preclinical

Molecular Formula: C32H38N6O9S

Molecular Weight: 682.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1ccc(-c2[nH]c3cc(C(=O)NCCOCCOC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ccc3c(=O)c2O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C32H38N6O9S/c1-2-33-21-10-8-18(16-24(21)38(44)45)27-30(41)29(40)20-9-7-19(15-22(20)35-27)31(42)34-11-12-46-13-14-47-26(39)6-4-3-5-25-28-23(17-48-25)36-32(43)37-28/h7-10,15-16,23,25,28,33,41H,2-6,11-14,17H2,1H3,(H,34,42)(H,35,40)(H2,36,37,43)/t23-,25-,28-/m0/s1

Standard InChI Key:  SLTAVSAARNQYTL-AGJHTDJMSA-N

Alternative Forms

1. Parent:

   

   ALA4066032

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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: 682.76

Molecular Weight (Monoisotopic): 682.2421

AlogP: 3.26

#Rotatable Bonds: 16

Polar Surface Area: 214.02

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.40

CX Basic pKa: 1.51

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: -0.74

References

1. Burglová K, Rylová G, Markos A, Prichystalova H, Soural M, Petracek M, Medvedikova M, Tejral G, Sopko B, Hradil P, Dzubak P, Hajduch M, Hlavac J..  (2018)  Identification of Eukaryotic Translation Elongation Factor 1-α 1 Gamendazole-Binding Site for Binding of 3-Hydroxy-4(1 H)-quinolinones as Novel Ligands with Anticancer Activity.,  61  (7): [PMID:29498519] [10.1021/acs.jmedchem.8b00078]

Source

Source(1):

• Scientific Literature