ID: ALA5194487

Max Phase: Preclinical

Molecular Formula: C48H54F3N7O9S

Molecular Weight: 962.06

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C48H54F3N7O9S/c1-29-41(68-28-55-29)32-11-9-30(10-12-32)22-54-44(61)38-21-35(59)25-58(38)46(63)42(47(2,3)4)56-39(60)26-66-19-17-65-18-20-67-27-48(50,51)34-23-52-43(53-24-34)33-15-13-31(14-16-33)40(45(62)57-64)36-7-5-6-8-37(36)49/h5-16,23-24,28,35,38,40,42,59,64H,17-22,25-27H2,1-4H3,(H,54,61)(H,56,60)(H,57,62)/t35-,38+,40?,42-/m1/s1

Standard InChI Key:  CUCLIKLMKDOFAE-PELIQRIMSA-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: 962.06

Molecular Weight (Monoisotopic): 961.3656

AlogP: 5.30

#Rotatable Bonds: 21

Polar Surface Area: 214.43

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.78

CX Basic pKa: 2.65

CX LogP: 3.76

CX LogD: 3.74

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: -0.84

References

1. Macabuag N, Esmieu W, Breccia P, Jarvis R, Blackaby W, Lazari O, Urbonas L, Eznarriaga M, Williams R, Strijbosch A, Van de Bospoort R, Matthews K, Clissold C, Ladduwahetty T, Vater H, Heaphy P, Stafford DG, Wang HJ, Mangette JE, McAllister G, Beaumont V, Vogt TF, Wilkinson HA, Doherty EM, Dominguez C..  (2022)  Developing HDAC4-Selective Protein Degraders To Investigate the Role of HDAC4 in Huntington's Disease Pathology.,  65  (18.0): [PMID:36098485] [10.1021/acs.jmedchem.2c01149]

Source

Source(1):

• Scientific Literature