ID: ALA5079358

Max Phase: Preclinical

Molecular Formula: C66H59ClF2N14O12

Molecular Weight: 1313.73

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1

Standard InChI:  InChI=1S/C66H59ClF2N14O12/c1-92-55-32-51-46(60(72-36-71-51)73-39-12-16-49(69)47(67)30-39)31-56(55)95-35-58(85)74-53(65(90)81-22-20-80(21-23-81)63(88)45-27-38(11-15-48(45)68)29-52-42-5-2-3-6-43(42)61(86)78-77-52)28-37-9-13-41(14-10-37)94-34-40-33-82(79-76-40)24-26-93-25-19-70-50-8-4-7-44-59(50)66(91)83(64(44)89)54-17-18-57(84)75-62(54)87/h2-16,27,30-33,36,53-54,70H,17-26,28-29,34-35H2,1H3,(H,74,85)(H,78,86)(H,71,72,73)(H,75,84,87)

Standard InChI Key:  YLQNJLNLUAYSBN-UHFFFAOYSA-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: 1313.73

Molecular Weight (Monoisotopic): 1312.4093

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:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Zheng M, Huo J, Gu X, Wang Y, Wu C, Zhang Q, Wang W, Liu Y, Liu Y, Zhou X, Chen L, Zhou Y, Li H..  (2021)  Rational Design and Synthesis of Novel Dual PROTACs for Simultaneous Degradation of EGFR and PARP.,  64  (11.0): [PMID:34038131] [10.1021/acs.jmedchem.1c00649]

Source

Source(1):

• Scientific Literature