ID: ALA5080755

Max Phase: Preclinical

Molecular Formula: C52H69N7O7S

Molecular Weight: 936.23

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C)CC2)C(C)(C)C)c(OCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1

Standard InChI:  InChI=1S/C52H69N7O7S/c1-34-45(67-33-55-34)36-20-21-37(31-54-48(63)42-30-39(60)32-59(42)49(64)46(51(2,3)4)58-50(65)52(5)26-27-52)43(29-36)66-28-16-12-10-8-6-7-9-11-13-19-44(61)56-38-24-22-35(23-25-38)47(62)57-41-18-15-14-17-40(41)53/h14-15,17-18,20-25,29,33,39,42,46,60H,6-13,16,19,26-28,30-32,53H2,1-5H3,(H,54,63)(H,56,61)(H,57,62)(H,58,65)/t39-,42+,46+/m1/s1

Standard InChI Key:  ORWXCOUYCBSWFL-XASURKDDSA-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: 936.23

Molecular Weight (Monoisotopic): 935.4979

AlogP: 8.78

#Rotatable Bonds: 23

Polar Surface Area: 205.08

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.28

CX Basic pKa: 3.24

CX LogP: 7.10

CX LogD: 7.10

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.03

Np Likeness Score: -0.59

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