ID: ALA5191456

Max Phase: Preclinical

Molecular Formula: C44H52FN7O8S

Molecular Weight: 858.01

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C44H52FN7O8S/c1-24-34(19-32-31-17-29(45)11-12-33(31)50-40(32)55)49-25(2)37(24)42(57)46-13-14-59-15-16-60-22-36(54)51-39(44(4,5)6)43(58)52-21-30(53)18-35(52)41(56)47-20-27-7-9-28(10-8-27)38-26(3)48-23-61-38/h7-12,17,19,23,30,35,39,49,53H,13-16,18,20-22H2,1-6H3,(H,46,57)(H,47,56)(H,50,55)(H,51,54)/b32-19-/t30-,35+,39-/m1/s1

Standard InChI Key:  FMCCDNIHVMLCTK-XHQJFUIVSA-N

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

Properties

Molecular Weight: 858.01

Molecular Weight (Monoisotopic): 857.3582

AlogP: 4.27

#Rotatable Bonds: 16

Polar Surface Area: 204.08

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.39

CX Basic pKa: 2.65

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: -0.81

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