N-(4-(chlorodifluoromethoxy)phenyl)-6-(4-(4-(6-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)thio)hexyl)piperazin-1-yl)piperidin-1-yl)-5-(1H-pyrazol-3-yl)nicotinamide

ID: ALA5279955

Chembl Id: CHEMBL5279955

Max Phase: Preclinical

Molecular Formula: C44H50ClF2N9O5S

Molecular Weight: 890.46

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3c(SCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C44H50ClF2N9O5S/c45-44(46,47)61-32-10-8-30(9-11-32)50-41(58)29-26-34(36-14-17-49-52-36)40(48-27-29)55-19-15-31(16-20-55)54-23-21-53(22-24-54)18-3-1-2-4-25-62-38-7-5-6-33-35(38)28-56(43(33)60)37-12-13-39(57)51-42(37)59/h5-11,14,17,26-27,31,37H,1-4,12-13,15-16,18-25,28H2,(H,49,52)(H,50,58)(H,51,57,59)

Standard InChI Key:  QRGISIMVAZWDHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279955

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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: 890.46

Molecular Weight (Monoisotopic): 889.3312

AlogP: 6.59

#Rotatable Bonds: 16

Polar Surface Area: 156.10

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.71

CX Basic pKa: 8.55

CX LogP: 5.95

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -1.22

References

1. Liu H, Mi Q, Ding X, Lin C, Liu L, Ren C, Shen S, Shao Y, Chen J, Zhou Y, Ji L, Zhang H, Bai F, Yang X, Yin Q, Jiang B..  (2022)  Discovery and characterization of novel potent BCR-ABL degraders by conjugating allosteric inhibitor.,  244  [PMID:36306539] [10.1016/j.ejmech.2022.114810]

Source

Source(1):

• Scientific Literature