ID: ALA5076622

Max Phase: Preclinical

Molecular Formula: C44H55N7O6S

Molecular Weight: 810.03

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)Nc3ccccc3N)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C44H55N7O6S/c1-28-39(58-27-47-28)30-18-16-29(17-19-30)25-46-42(56)36-24-33(52)26-51(36)43(57)40(44(2,3)4)50-38(54)15-9-7-5-6-8-14-37(53)48-32-22-20-31(21-23-32)41(55)49-35-13-11-10-12-34(35)45/h10-13,16-23,27,33,36,40,52H,5-9,14-15,24-26,45H2,1-4H3,(H,46,56)(H,48,53)(H,49,55)(H,50,54)/t33-,36+,40-/m1/s1

Standard InChI Key:  XXPSDQVUSUURLT-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: 810.03

Molecular Weight (Monoisotopic): 809.3935

AlogP: 6.43

#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: 3.24

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: -0.72

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