ID: ALA5091599

Max Phase: Preclinical

Molecular Formula: C47H60FN7O6S

Molecular Weight: 870.11

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)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C47H60FN7O6S/c1-30-42(62-29-51-30)32-17-15-31(16-18-32)27-50-45(60)39-26-36(56)28-55(39)46(61)43(47(2,3)4)54-41(58)14-12-10-8-6-5-7-9-11-13-40(57)52-35-22-19-33(20-23-35)44(59)53-38-24-21-34(48)25-37(38)49/h15-25,29,36,39,43,56H,5-14,26-28,49H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)(H,54,58)/t36-,39+,43+/m1/s1

Standard InChI Key:  NEDMKPKINQQVSY-JLSVEMTHSA-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: 870.11

Molecular Weight (Monoisotopic): 869.4310

AlogP: 7.74

#Rotatable Bonds: 20

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: 2.78

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

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