ID: ALA5085422

Max Phase: Preclinical

Molecular Formula: C48H57N7O6S2

Molecular Weight: 892.16

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)Nc3cc(-c4cccs4)ccc3N)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C48H57N7O6S2/c1-30-43(63-29-51-30)32-16-14-31(15-17-32)27-50-46(60)39-26-36(56)28-55(39)47(61)44(48(2,3)4)54-42(58)13-9-7-5-6-8-12-41(57)52-35-21-18-33(19-22-35)45(59)53-38-25-34(20-23-37(38)49)40-11-10-24-62-40/h10-11,14-25,29,36,39,44,56H,5-9,12-13,26-28,49H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)(H,54,58)/t36-,39+,44-/m1/s1

Standard InChI Key:  SLSLECNMOKDWNA-INMVVMDYSA-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: 892.16

Molecular Weight (Monoisotopic): 891.3812

AlogP: 8.16

#Rotatable Bonds: 18

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: 12.56

CX Basic pKa: 2.93

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.04

Np Likeness Score: -0.86

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