ID: ALA5286968

Max Phase: Preclinical

Molecular Formula: C54H56N10O8S

Molecular Weight: 1005.17

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(-c3ccc(C(=O)Nc4cccc(/C=C(\C#N)C(=O)Nc5ccccc5C(=O)O)c4)cc3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H56N10O8S/c1-32(35-17-19-36(20-18-35)47-33(2)56-31-73-47)57-51(69)45-27-42(65)30-63(45)52(70)48(54(3,4)5)60-46(66)16-9-6-12-40-29-64(62-61-40)41-23-21-37(22-24-41)49(67)58-39-13-10-11-34(26-39)25-38(28-55)50(68)59-44-15-8-7-14-43(44)53(71)72/h7-8,10-11,13-15,17-26,29,31-32,42,45,48,65H,6,9,12,16,27,30H2,1-5H3,(H,57,69)(H,58,67)(H,59,68)(H,60,66)(H,71,72)/b38-25+/t32-,42+,45-,48+/m0/s1

Standard InChI Key:  DIKBFRNXWMTYLF-OCRLZEEMSA-N

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

Properties

Molecular Weight: 1005.17

Molecular Weight (Monoisotopic): 1004.4003

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. Yan J, Li T, Miao Z, Wang P, Sheng C, Zhuang C..  (2022)  Homobivalent, Trivalent, and Covalent PROTACs: Emerging Strategies for Protein Degradation.,  65  (13.0): [PMID:35763424] [10.1021/acs.jmedchem.2c00728]

Source

Source(1):

• Scientific Literature