ID: ALA5093600

Max Phase: Preclinical

Molecular Formula: C43H53N7O9S

Molecular Weight: 844.00

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C43H53N7O9S/c1-27-38(60-26-46-27)29-11-9-28(10-12-29)22-45-41(55)35-21-32(51)23-50(35)42(56)39(43(2,3)4)49-37(53)25-59-20-18-57-17-19-58-24-36(52)47-31-15-13-30(14-16-31)40(54)48-34-8-6-5-7-33(34)44/h5-16,26,32,35,39,51H,17-25,44H2,1-4H3,(H,45,55)(H,47,52)(H,48,54)(H,49,53)/t32-,35+,39-/m1/s1

Standard InChI Key:  MNUQUYIPHCWRAK-MNYREFGISA-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: 844.00

Molecular Weight (Monoisotopic): 843.3625

AlogP: 3.75

#Rotatable Bonds: 19

Polar Surface Area: 223.54

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.95

CX Basic pKa: 3.24

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.06

Np Likeness Score: -0.88

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