ID: ALA4452527

Max Phase: Preclinical

Molecular Formula: C59H62F2N9O12P

Molecular Weight: 1158.17

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C59H62F2N9O12P/c60-59(61,83(80,81)82)39-21-23-43-38(31-39)32-45(63-43)54(75)65-46-34-68(51(73)20-11-3-1-2-6-13-35-18-12-19-41-42(35)33-69(57(41)78)47-26-28-50(72)66-55(47)76)30-29-40-22-25-48(70(40)58(46)79)56(77)64-44(24-27-49(62)71)53(74)67-52(36-14-7-4-8-15-36)37-16-9-5-10-17-37/h4-5,7-10,12,14-19,21,23,31-32,40,44,46-48,52,63H,1-3,11,20,22,24-30,33-34H2,(H2,62,71)(H,64,77)(H,65,75)(H,67,74)(H,66,72,76)(H2,80,81,82)/t40-,44+,46+,47?,48+/m1/s1

Standard InChI Key:  JKCSCHXVWPSGBG-OPKPGBGESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1158.17

Molecular Weight (Monoisotopic): 1157.4224

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. Zhou H, Bai L, Xu R, Zhao Y, Chen J, McEachern D, Chinnaswamy K, Wen B, Dai L, Kumar P, Yang CY, Liu Z, Wang M, Liu L, Meagher JL, Yi H, Sun D, Stuckey JA, Wang S..  (2019)  Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein.,  62  (24): [PMID:31747516] [10.1021/acs.jmedchem.9b01530]

2. Zhou H,Bai L,Xu R,McEachern D,Chinnaswamy K,Li R,Wen B,Wang M,Yang CY,Meagher JL,Sun D,Stuckey JA,Wang S.  (2021)  SD-91 as A Potent and Selective STAT3 Degrader Capable of Achieving Complete and Long-Lasting Tumor Regression.,  12  (6.0): [PMID:34141084] [10.1021/acsmedchemlett.1c00155]

3. Gopalsamy A..  (2022)  Selectivity through Targeted Protein Degradation (TPD).,  65  (12.0): [PMID:35658428] [10.1021/acs.jmedchem.2c00397]

4. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature