(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

ID: ALA5202311

Chembl Id: CHEMBL5202311

PubChem CID: 168292433

Max Phase: Preclinical

Molecular Formula: C61H93N5O8S

Molecular Weight: 1056.51

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C61H93N5O8S/c1-40-50(75-39-64-40)42-16-14-41(15-17-42)38-63-52(69)45-13-12-30-66(45)53(70)51(55(2,3)4)65-49(68)22-31-72-33-35-74-36-34-73-32-29-62-54(71)61-27-25-56(5,6)37-44(61)43-18-19-47-58(9)23-21-48(67)57(7,8)46(58)20-24-60(47,11)59(43,10)26-28-61/h14-18,39,44-48,51,67H,12-13,19-38H2,1-11H3,(H,62,71)(H,63,69)(H,65,68)/t44-,45-,46-,47+,48-,51+,58-,59+,60+,61-/m0/s1

Standard InChI Key:  SNEYOVLTPADDFW-CJRQBAOQSA-N

Alternative Forms

1. Parent:

   

   ALA5202311

   ---

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: 1056.51

Molecular Weight (Monoisotopic): 1055.6745

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Li H, Wang S, Ma W, Cheng B, Yi Y, Ma X, Xiao S, Zhang L, Zhou D..  (2022)  Discovery of Pentacyclic Triterpenoid PROTACs as a Class of Effective Hemagglutinin Protein Degraders.,  65  (10.0): [PMID:35579113] [10.1021/acs.jmedchem.1c02013]

Source

Source(1):

• Scientific Literature