ID: ALA5086099

Max Phase: Preclinical

Molecular Formula: C41H49N7O8S

Molecular Weight: 799.95

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C41H49N7O8S/c1-25-36(57-24-44-25)27-11-9-26(10-12-27)20-43-39(53)33-19-30(49)21-48(33)40(54)37(41(2,3)4)47-35(51)23-56-18-17-55-22-34(50)45-29-15-13-28(14-16-29)38(52)46-32-8-6-5-7-31(32)42/h5-16,24,30,33,37,49H,17-23,42H2,1-4H3,(H,43,53)(H,45,50)(H,46,52)(H,47,51)/t30-,33+,37-/m1/s1

Standard InChI Key:  LDFNYUSMNVVOAO-FHRXIHKVSA-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: 799.95

Molecular Weight (Monoisotopic): 799.3363

AlogP: 3.73

#Rotatable Bonds: 16

Polar Surface Area: 214.31

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa: 3.24

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: -0.92

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