(S)-(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl 16-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1-carbonyl)-17,17-dimethyl-14-oxo-3,6,9,12-tetraoxa-15-azaoctadecan-1-oate

ID: ALA5219608

Chembl Id: CHEMBL5219608

PubChem CID: 168299297

Max Phase: Preclinical

Molecular Formula: C50H68N4O11S

Molecular Weight: 933.18

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H68N4O11S/c1-31-45(66-30-52-31)33-8-6-32(7-9-33)26-51-47(59)41-25-36(56)27-54(41)48(60)46(49(2,3)4)53-43(57)28-63-22-20-61-18-19-62-21-23-64-29-44(58)65-42-15-14-40-39-12-10-34-24-35(55)11-13-37(34)38(39)16-17-50(40,42)5/h6-9,11,13,24,30,36,38-42,46,55-56H,10,12,14-23,25-29H2,1-5H3,(H,51,59)(H,53,57)/t36-,38-,39-,40+,41+,42+,46-,50+/m1/s1

Standard InChI Key:  CSGSUKWVUMKGJE-VGTPTDAASA-N

Alternative Forms

1. Parent:

   

   ALA5219608

   ---

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: 933.18

Molecular Weight (Monoisotopic): 932.4605

AlogP: 5.47

#Rotatable Bonds: 20

Polar Surface Area: 195.08

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.32

CX Basic pKa: 2.65

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: 0.27

References

1. Li J, Cai Z, Li XW, Zhuang C..  (2022)  Natural Product-Inspired Targeted Protein Degraders: Advances and Perspectives.,  65  (20.0): [PMID:36205223] [10.1021/acs.jmedchem.2c01223]

Source

Source(1):

• Scientific Literature