N-(2-(ethyl(2-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-2-oxoethyl)amino)ethyl)-5-(((Z)-5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

ID: ALA5202366

PubChem CID: 168292674

Max Phase: Preclinical

Molecular Formula: C44H53FN8O6S

Molecular Weight: 841.02

Names and Identifiers

Canonical SMILES:  CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C44H53FN8O6S/c1-8-52(16-15-46-42(58)37-24(2)34(49-25(37)3)19-32-31-17-29(45)13-14-33(31)50-40(32)56)22-36(55)51-39(44(5,6)7)43(59)53-21-30(54)18-35(53)41(57)47-20-27-9-11-28(12-10-27)38-26(4)48-23-60-38/h9-14,17,19,23,30,35,39,49,54H,8,15-16,18,20-22H2,1-7H3,(H,46,58)(H,47,57)(H,50,56)(H,51,55)/b32-19-/t30-,35+,39-/m1/s1

Standard InChI Key:  FEBZDTYMYVJAEP-XHQJFUIVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5202366

   ---

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: 841.02

Molecular Weight (Monoisotopic): 840.3793

AlogP: 4.56

#Rotatable Bonds: 14

Polar Surface Area: 188.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.39

CX Basic pKa: 6.74

CX LogP: 2.94

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.10

Np Likeness Score: -0.92

References

1. Zhai J, Li C, Sun B, Wang S, Cui Y, Gao Q, Sang F..  (2022)  Sunitinib-based Proteolysis Targeting Chimeras (PROTACs) reduced the protein levels of FLT-3 and c-KIT in leukemia cell lines.,  78  [PMID:36332882] [10.1016/j.bmcl.2022.129041]

Source

Source(1):

• Scientific Literature