N-(5-(((5-(tert-butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)-1-((2-(2-(2-(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)oxy)acetamido)ethoxy)ethyl)sulfonyl)piperidine-4-carboxamide

ID: ALA5175399

Chembl Id: CHEMBL5175399

PubChem CID: 168273050

Max Phase: Preclinical

Molecular Formula: C33H53N5O7S3

Molecular Weight: 728.02

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCCOCCS(=O)(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1

Standard InChI:  InChI=1S/C33H53N5O7S3/c1-22(2)25-8-7-23(3)17-26(25)44-20-28(39)34-11-14-43-15-16-48(41,42)38-12-9-24(10-13-38)31(40)37-32-36-19-30(47-32)46-21-29-35-18-27(45-29)33(4,5)6/h18-19,22-26H,7-17,20-21H2,1-6H3,(H,34,39)(H,36,37,40)/t23-,25+,26-/m1/s1

Standard InChI Key:  XDXRGSAFJHMCQW-DMTNHVFBSA-N

Alternative Forms

1. Parent:

   

   ALA5175399

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 728.02

Molecular Weight (Monoisotopic): 727.3107

AlogP: 5.31

#Rotatable Bonds: 16

Polar Surface Area: 152.96

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.95

CX Basic pKa: 0.54

CX LogP: 3.59

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -1.43

References

1. Li J, Liu T, Song Y, Wang M, Liu L, Zhu H, Li Q, Lin J, Jiang H, Chen K, Zhao K, Wang M, Zhou H, Lin H, Luo C..  (2022)  Discovery of Small-Molecule Degraders of the CDK9-Cyclin T1 Complex for Targeting Transcriptional Addiction in Prostate Cancer.,  65  (16.0): [PMID:35925880] [10.1021/acs.jmedchem.2c00257]

Source

Source(1):

• Scientific Literature