ID: ALA5276497

Max Phase: Preclinical

Molecular Formula: C45H45F3N6O9S2

Molecular Weight: 935.02

Representations

Canonical SMILES:  COc1cc(/C=C2/SC(=O)N(CCOCCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)Nc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F

Standard InChI:  InChI=1S/C45H45F3N6O9S2/c1-25-38(64-24-50-25)28-8-10-29(11-9-28)51-40(57)32-21-30(55)23-54(32)42(59)39(44(2,3)4)52-37(56)14-16-62-17-15-53-41(58)36(65-43(53)60)20-26-6-13-34(35(19-26)61-5)63-33-12-7-27(22-49)18-31(33)45(46,47)48/h6-13,18-20,24,30,32,39,55H,14-17,21,23H2,1-5H3,(H,51,57)(H,52,56)/b36-20+/t30-,32+,39+/m1/s1

Standard InChI Key:  YLLOAYPWQBOLNU-SUVHCJHZSA-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: 935.02

Molecular Weight (Monoisotopic): 934.2642

AlogP: 7.38

#Rotatable Bonds: 15

Polar Surface Area: 200.49

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.22

CX Basic pKa: 2.66

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.08

Np Likeness Score: -1.16

References

1. Zhou X, Dong R, Zhang JY, Zheng X, Sun LP..  (2020)  PROTAC: A promising technology for cancer treatment.,  203  [PMID:32698111] [10.1016/j.ejmech.2020.112539]

Source

Source(1):

• Scientific Literature