ID: ALA5080095

Max Phase: Preclinical

Molecular Formula: C45H57N7O7S

Molecular Weight: 840.06

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C45H57N7O7S/c1-29-40(60-28-48-29)31-17-15-30(16-18-31)25-47-43(57)37-24-34(53)26-52(37)44(58)41(45(2,3)4)51-39(55)27-59-23-11-7-5-6-8-14-38(54)49-33-21-19-32(20-22-33)42(56)50-36-13-10-9-12-35(36)46/h9-10,12-13,15-22,28,34,37,41,53H,5-8,11,14,23-27,46H2,1-4H3,(H,47,57)(H,49,54)(H,50,56)(H,51,55)/t34-,37+,41-/m1/s1

Standard InChI Key:  FXPXGKOQPGUBQC-RDGUTDORSA-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: 840.06

Molecular Weight (Monoisotopic): 839.4040

AlogP: 6.06

#Rotatable Bonds: 19

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: 12.29

CX Basic pKa: 3.24

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.81

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