ID: ALA5196514

Max Phase: Preclinical

Molecular Formula: C46H56FN7O9S

Molecular Weight: 902.06

Representations

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

Standard InChI:  InChI=1S/C46H56FN7O9S/c1-26-36(21-34-33-19-31(47)11-12-35(33)52-42(34)57)51-27(2)39(26)44(59)48-13-14-61-15-16-62-17-18-63-24-38(56)53-41(46(4,5)6)45(60)54-23-32(55)20-37(54)43(58)49-22-29-7-9-30(10-8-29)40-28(3)50-25-64-40/h7-12,19,21,25,32,37,41,51,55H,13-18,20,22-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/b34-21-/t32-,37+,41-/m1/s1

Standard InChI Key:  GTDUQLRYMOBIGB-NXWMYEPUSA-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: 902.06

Molecular Weight (Monoisotopic): 901.3844

AlogP: 4.28

#Rotatable Bonds: 19

Polar Surface Area: 213.31

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 2.65

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.06

Np Likeness Score: -0.78

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