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

ID: ALA5204966

Chembl Id: CHEMBL5204966

PubChem CID: 168296171

Max Phase: Preclinical

Molecular Formula: C29H44N4O4S2

Molecular Weight: 576.83

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H44N4O4S2/c1-18(2)21-8-7-19(3)13-22(21)36-16-25(34)33-11-9-20(10-12-33)27(35)32-28-31-15-26(39-28)38-17-24-30-14-23(37-24)29(4,5)6/h14-15,18-22H,7-13,16-17H2,1-6H3,(H,31,32,35)/t19-,21+,22-/m1/s1

Standard InChI Key:  BXTXWKVOZNYMGC-BAGYTPMASA-N

Alternative Forms

1. Parent:

   

   ALA5204966

   ---

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: 576.83

Molecular Weight (Monoisotopic): 576.2804

AlogP: 6.38

#Rotatable Bonds: 9

Polar Surface Area: 97.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.95

CX Basic pKa: 0.56

CX LogP: 4.96

CX LogD: 4.86

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.14

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