ID: ALA5083841

Max Phase: Preclinical

Molecular Formula: C46H59N7O6S

Molecular Weight: 838.09

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C46H59N7O6S/c1-30-41(60-29-49-30)32-20-18-31(19-21-32)27-48-44(58)38-26-35(54)28-53(38)45(59)42(46(2,3)4)52-40(56)17-11-9-7-5-6-8-10-16-39(55)50-34-24-22-33(23-25-34)43(57)51-37-15-13-12-14-36(37)47/h12-15,18-25,29,35,38,42,54H,5-11,16-17,26-28,47H2,1-4H3,(H,48,58)(H,50,55)(H,51,57)(H,52,56)/t35-,38+,42-/m1/s1

Standard InChI Key:  LNVRDNANRZUWIH-DRTKLYQKSA-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: 838.09

Molecular Weight (Monoisotopic): 837.4248

AlogP: 7.21

#Rotatable Bonds: 19

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: 12.67

CX Basic pKa: 3.24

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -0.69

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