ID: ALA4742064

Max Phase: Preclinical

Molecular Formula: C55H71ClFN9O8S

Molecular Weight: 1072.75

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/N(C)C)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C55H71ClFN9O8S/c1-36-50(75-35-61-36)38-17-15-37(16-18-38)32-58-53(70)46-29-40(67)33-66(46)54(71)51(55(2,3)4)64-48(68)14-8-7-9-23-72-24-10-11-25-73-26-12-13-27-74-47-31-44-41(30-45(47)63-49(69)21-22-65(5)6)52(60-34-59-44)62-39-19-20-43(57)42(56)28-39/h15-22,28,30-31,34-35,40,46,51,67H,7-14,23-27,29,32-33H2,1-6H3,(H,58,70)(H,63,69)(H,64,68)(H,59,60,62)/b22-21+/t40-,46+,51-/m1/s1

Standard InChI Key:  OACAZUBOQWRUNL-ZBGHDSAWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1072.75

Molecular Weight (Monoisotopic): 1071.4819

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. Zhao HY,Yang XY,Lei H,Xi XX,Lu SM,Zhang JJ,Xin M,Zhang SQ.  (2020)  Discovery of potent small molecule PROTACs targeting mutant EGFR.,  208  [PMID:32883633] [10.1016/j.ejmech.2020.112781]

2. Yu X, Cheng M, Lu K, Shen Y, Zhong Y, Liu J, Xiong Y, Jin J..  (2022)  Exploring Degradation of Mutant and Wild-Type Epidermal Growth Factor Receptors Induced by Proteolysis-Targeting Chimeras.,  65  (12.0): [PMID:35675209] [10.1021/acs.jmedchem.2c00345]

3. 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