N-(2-(2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-ylamino)ethoxy)ethyl)-2-(4-(6-(6-((R)-2-(3-fluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)pyridin-2-yl)piperazin-1-yl)acetamide

ID: ALA4649835

PubChem CID: 146410950

Max Phase: Preclinical

Molecular Formula: C44H46FN11O6

Molecular Weight: 843.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCOCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C44H46FN11O6/c45-29-5-1-4-28(24-29)34-7-3-17-54(34)39-13-12-37-48-26-36(56(37)51-39)33-6-2-8-38(49-33)53-20-18-52(19-21-53)27-41(58)47-16-23-62-22-15-46-30-9-10-31-32(25-30)44(61)55(43(31)60)35-11-14-40(57)50-42(35)59/h1-2,4-6,8-10,12-13,24-26,34-35,46H,3,7,11,14-23,27H2,(H,47,58)(H,50,57,59)/t34-,35?/m1/s1

Standard InChI Key:  WKCSJTXSYCNHBY-IFDNYZKCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4649835

   ---

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: 843.92

Molecular Weight (Monoisotopic): 843.3617

AlogP: 3.04

#Rotatable Bonds: 14

Polar Surface Area: 186.71

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 6.14

CX LogP: 3.14

CX LogD: 3.11

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.11

Np Likeness Score: -1.56

References

1. Kargbo RB..  (2020)  PROTAC Compounds Targeting TRK for Use in Cancer Therapeutics.,  11  (6): [PMID:32550985] [10.1021/acsmedchemlett.0c00235]

Source

Source(1):

• Scientific Literature