ID: ALA5172485

Max Phase: Preclinical

Molecular Formula: C53H63ClF2N10O8S

Molecular Weight: 1073.66

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c3scnc3C)cc2)CC1

Standard InChI:  InChI=1S/C53H63ClF2N10O8S/c1-31-46(75-30-60-31)33-9-7-32(8-10-33)39(62-49(70)41-24-35(67)28-66(41)50(71)47(52(2,3)4)63-51(72)53(56)14-15-53)27-44(68)57-16-13-45(69)65-20-18-64(19-21-65)17-6-22-74-43-25-36-40(26-42(43)73-5)58-29-59-48(36)61-34-11-12-38(55)37(54)23-34/h7-12,23,25-26,29-30,35,39,41,47,67H,6,13-22,24,27-28H2,1-5H3,(H,57,68)(H,62,70)(H,63,72)(H,58,59,61)/t35-,39+,41+,47-/m1/s1

Standard InChI Key:  WMQKYBZMAJVTOD-GVXQOCCOSA-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: 1073.66

Molecular Weight (Monoisotopic): 1072.4208

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. 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]

Source

Source(1):

• Scientific Literature