ID: ALA5079199

Max Phase: Preclinical

Molecular Formula: C44H54FN7O6S

Molecular Weight: 828.02

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C44H54FN7O6S/c1-27-39(59-26-48-27)29-14-12-28(13-15-29)24-47-42(57)36-23-33(53)25-52(36)43(58)40(44(2,3)4)51-38(55)11-9-7-5-6-8-10-37(54)49-32-19-16-30(17-20-32)41(56)50-35-21-18-31(45)22-34(35)46/h12-22,26,33,36,40,53H,5-11,23-25,46H2,1-4H3,(H,47,57)(H,49,54)(H,50,56)(H,51,55)/t33-,36+,40-/m1/s1

Standard InChI Key:  ZMQIQFPWRGOCBN-KTHCSKACSA-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: 828.02

Molecular Weight (Monoisotopic): 827.3840

AlogP: 6.57

#Rotatable Bonds: 17

Polar Surface Area: 195.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.56

CX Basic pKa: 2.78

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.05

Np Likeness Score: -0.87

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