4-((6-(4-(2-(4-Amino-5-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)-1H-benzo[d]imidazol-5-yl)piperazin-1-yl)-6-oxohexyl)-amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA4860038

PubChem CID: 162679262

Max Phase: Preclinical

Molecular Formula: C39H38FN9O6

Molecular Weight: 747.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(-c2nc3cc(N4CCN(C(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc3[nH]2)c(=O)[nH]c2cccc(F)c12

Standard InChI:  InChI=1S/C39H38FN9O6/c40-23-7-5-9-26-32(23)34(41)33(37(53)45-26)35-43-24-12-11-21(20-27(24)44-35)47-16-18-48(19-17-47)30(51)10-2-1-3-15-42-25-8-4-6-22-31(25)39(55)49(38(22)54)28-13-14-29(50)46-36(28)52/h4-9,11-12,20,28,42H,1-3,10,13-19H2,(H,43,44)(H3,41,45,53)(H,46,50,52)

Standard InChI Key:  LOZMISVXTOAAHE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860038

   ---

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: 747.79

Molecular Weight (Monoisotopic): 747.2929

AlogP: 3.52

#Rotatable Bonds: 10

Polar Surface Area: 206.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.84

CX Basic pKa: 3.66

CX LogP: 2.12

CX LogD: 2.10

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.10

Np Likeness Score: -0.98

References

1. Cao S, Ma L, Liu Y, Wei M, Yao Y, Li C, Wang R, Liu N, Dong Z, Li X, Li M, Wang X, Yang C, Yang G..  (2021)  Proteolysis-Targeting Chimera (PROTAC) Modification of Dovitinib Enhances the Antiproliferative Effect against FLT3-ITD-Positive Acute Myeloid Leukemia Cells.,  64  (22.0): [PMID:34694800] [10.1021/acs.jmedchem.1c00996]

Source

Source(1):

• Scientific Literature