(2S,4R)-1-((S)-2-(4-(4-(5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)benzamido)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4749741

Chembl Id: CHEMBL4749741

PubChem CID: 146014466

Max Phase: Preclinical

Molecular Formula: C43H48N10O6S

Molecular Weight: 832.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C43H48N10O6S/c1-26-36(60-25-48-26)29-11-9-27(10-12-29)20-45-40(57)34-19-31(54)23-52(34)41(58)37(43(2,3)4)50-35(55)8-5-17-44-39(56)30-15-13-28(14-16-30)33-22-47-42(53-24-49-51-38(33)53)46-21-32-7-6-18-59-32/h6-7,9-16,18,22,24-25,31,34,37,54H,5,8,17,19-21,23H2,1-4H3,(H,44,56)(H,45,57)(H,46,47)(H,50,55)/t31-,34+,37-/m1/s1

Standard InChI Key:  PPNNFXIBKLCMTI-WXEAQWFJSA-N

Alternative Forms

1. Parent:

   

   ALA4749741

   ---

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

Calculated Properties

Molecular Weight: 832.99

Molecular Weight (Monoisotopic): 832.3479

AlogP: 4.75

#Rotatable Bonds: 15

Polar Surface Area: 208.98

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.49

CX Basic pKa: 3.89

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: -0.97

References

1. Martin MC,Zeng G,Yu J,Schiltz GE.  (2020)  Small Molecule Approaches for Targeting the Polycomb Repressive Complex 2 (PRC2) in Cancer.,  63  (24.0): [PMID:33283516] [10.1021/acs.jmedchem.0c01344]

2. Zeng S, Huang W, Zheng X, Liyan Cheng, Zhang Z, Wang J, Shen Z..  (2021)  Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges.,  210  [PMID:33160761] [10.1016/j.ejmech.2020.112981]

3. Zhao Y, Guan YY, Zhao F, Yu T, Zhang SJ, Zhang YZ, Duan YC, Zhou XL..  (2022)  Recent strategies targeting Embryonic Ectoderm Development (EED) for cancer therapy: Allosteric inhibitors, PPI inhibitors, and PROTACs.,  231  [PMID:35093670] [10.1016/j.ejmech.2022.114144]

4. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source

Source(1):

• Scientific Literature