ID: ALA5080047

Max Phase: Preclinical

Molecular Formula: C51H63N7O6S2

Molecular Weight: 934.24

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C51H63N7O6S2/c1-33-46(66-32-54-33)35-19-17-34(18-20-35)30-53-49(63)42-29-39(59)31-58(42)50(64)47(51(2,3)4)57-45(61)16-12-10-8-6-5-7-9-11-15-44(60)55-38-24-21-36(22-25-38)48(62)56-41-28-37(23-26-40(41)52)43-14-13-27-65-43/h13-14,17-28,32,39,42,47,59H,5-12,15-16,29-31,52H2,1-4H3,(H,53,63)(H,55,60)(H,56,62)(H,57,61)/t39-,42+,47-/m1/s1

Standard InChI Key:  PYFJRWPCHWNACA-PDZNDIJHSA-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: 934.24

Molecular Weight (Monoisotopic): 933.4281

AlogP: 9.33

#Rotatable Bonds: 21

Polar Surface Area: 195.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.67

CX Basic pKa: 2.93

CX LogP: 7.17

CX LogD: 7.17

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.03

Np Likeness Score: -0.82

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