2-(5-(3-(5-(tert-Butyl)isoxazol-3-yl)ureido)benzofuran-2-carbonyl)-1H-indol-5-yl)1,4'-bipiperidine]-1'-carboxylate hydrochloride

ID: ALA4765060

Chembl Id: CHEMBL4765060

PubChem CID: 153505873

Max Phase: Preclinical

Molecular Formula: C36H41ClN6O6

Molecular Weight: 652.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(OC(=O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1.Cl

Standard InChI:  InChI=1S/C36H40N6O6.ClH/c1-36(2,3)31-21-32(40-48-31)39-34(44)37-24-7-10-29-23(17-24)20-30(47-29)33(43)28-19-22-18-26(8-9-27(22)38-28)46-35(45)42-15-11-25(12-16-42)41-13-5-4-6-14-41;/h7-10,17-21,25,38H,4-6,11-16H2,1-3H3,(H2,37,39,40,44);1H

Standard InChI Key:  FLIAMBFXYVFNQI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 652.75

Molecular Weight (Monoisotopic): 652.3009

AlogP: 7.52

#Rotatable Bonds: 6

Polar Surface Area: 145.94

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.24

CX Basic pKa: 9.50

CX LogP: 4.50

CX LogD: 3.70

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -1.30

References

1. Sellmer A,Pilsl B,Beyer M,Pongratz H,Wirth L,Elz S,Dove S,Henninger SJ,Spiekermann K,Polzer H,Klaeger S,Kuster B,Böhmer FD,Fiebig HH,Krämer OH,Mahboobi S.  (2020)  A series of novel aryl-methanone derivatives as inhibitors of FMS-like tyrosine kinase 3 (FLT3) in FLT3-ITD-positive acute myeloid leukemia.,  193  [PMID:32199135] [10.1016/j.ejmech.2020.112232]

Source

Source(1):

• Scientific Literature