ID: ALA5081102

Max Phase: Preclinical

Molecular Formula: C49H65N7O6S

Molecular Weight: 880.17

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C49H65N7O6S/c1-33-44(63-32-52-33)35-23-21-34(22-24-35)30-51-47(61)41-29-38(57)31-56(41)48(62)45(49(2,3)4)55-43(59)20-14-12-10-8-6-5-7-9-11-13-19-42(58)53-37-27-25-36(26-28-37)46(60)54-40-18-16-15-17-39(40)50/h15-18,21-28,32,38,41,45,57H,5-14,19-20,29-31,50H2,1-4H3,(H,51,61)(H,53,58)(H,54,60)(H,55,59)/t38-,41+,45-/m1/s1

Standard InChI Key:  AHURBROGQUEMLW-XVYMMXEDSA-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: 880.17

Molecular Weight (Monoisotopic): 879.4717

AlogP: 8.38

#Rotatable Bonds: 22

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: 6.64

CX LogD: 6.64

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: -0.66

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