ID: ALA5086339

Max Phase: Preclinical

Molecular Formula: C50H61ClN8O8S2

Molecular Weight: 1001.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H61ClN8O8S2/c1-29-31(3)69-49-42(29)43(34-15-17-36(51)18-16-34)54-38(46-57-56-32(4)59(46)49)24-41(62)67-22-21-65-19-9-8-10-20-66-27-40(61)55-45(50(5,6)7)48(64)58-26-37(60)23-39(58)47(63)52-25-33-11-13-35(14-12-33)44-30(2)53-28-68-44/h11-18,28,37-39,45,60H,8-10,19-27H2,1-7H3,(H,52,63)(H,55,61)/t37-,38+,39+,45-/m1/s1

Standard InChI Key:  VRVWHAZIBGEPEK-DPSJZEHMSA-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: 1001.67

Molecular Weight (Monoisotopic): 1000.3742

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Klein VG, Bond AG, Craigon C, Lokey RS, Ciulli A..  (2021)  Amide-to-Ester Substitution as a Strategy for Optimizing PROTAC Permeability and Cellular Activity.,  64  (24.0): [PMID:34881891] [10.1021/acs.jmedchem.1c01496]

Source

Source(1):

• Scientific Literature