ID: ALA5073517

Max Phase: Preclinical

Molecular Formula: C43H52FN7O9S

Molecular Weight: 861.99

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCCOCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C43H52FN7O9S/c1-26-38(61-25-47-26)28-7-5-27(6-8-28)21-46-41(56)35-20-32(52)22-51(35)42(57)39(43(2,3)4)50-37(54)24-60-18-16-58-15-17-59-23-36(53)48-31-12-9-29(10-13-31)40(55)49-34-14-11-30(44)19-33(34)45/h5-14,19,25,32,35,39,52H,15-18,20-24,45H2,1-4H3,(H,46,56)(H,48,53)(H,49,55)(H,50,54)/t32-,35+,39+/m1/s1

Standard InChI Key:  PZHPXXZQHPOAGY-PRDAUTAQSA-N

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

Properties

Molecular Weight: 861.99

Molecular Weight (Monoisotopic): 861.3531

AlogP: 3.89

#Rotatable Bonds: 19

Polar Surface Area: 223.54

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.95

CX Basic pKa: 2.78

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -1.03

References

1. Smalley JP, Baker IM, Pytel WA, Lin LY, Bowman KJ, Schwabe JWR, Cowley SM, Hodgkinson JT..  (2022)  Optimization of Class I Histone Deacetylase PROTACs Reveals that HDAC1/2 Degradation is Critical to Induce Apoptosis and Cell Arrest in Cancer Cells.,  65  (7.0): [PMID:35293758] [10.1021/acs.jmedchem.1c02179]

Source

Source(1):

• Scientific Literature