ID: ALA4854353

Max Phase: Preclinical

Molecular Formula: C42H46FN9O8S

Molecular Weight: 855.95

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1

Standard InChI:  InChI=1S/C42H46FN9O8S/c1-60-33-23-27(43)16-17-29(33)38-46-25-47-42(50-38)48-28-11-8-10-26(22-28)24-61(2,59)51-36(55)15-7-5-3-4-6-14-34(53)45-21-20-44-31-13-9-12-30-37(31)41(58)52(40(30)57)32-18-19-35(54)49-39(32)56/h8-13,16-17,22-23,25,32,44H,3-7,14-15,18-21,24H2,1-2H3,(H,45,53)(H,49,54,56)(H,46,47,48,50)

Standard InChI Key:  SRVYTIFEXUTLAJ-UHFFFAOYSA-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: 855.95

Molecular Weight (Monoisotopic): 855.3174

AlogP: 4.91

#Rotatable Bonds: 19

Polar Surface Area: 231.11

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 2.42

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: -0.97

References

1. Qiu X, Li Y, Yu B, Ren J, Huang H, Wang M, Ding H, Li Z, Wang J, Bian J..  (2021)  Discovery of selective CDK9 degraders with enhancing antiproliferative activity through PROTAC conversion.,  211  [PMID:33338869] [10.1016/j.ejmech.2020.113091]

Source

Source(1):

• Scientific Literature