(2S,4R)-1-((2S)-2-(4-(4-((4-(2-(2-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)acetamido)-3-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-3-oxopropyl)phenoxy)methyl)-1H-1,2,3-triazol-1-yl)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5081703

Chembl Id: CHEMBL5081703

PubChem CID: 166628148

Max Phase: Preclinical

Molecular Formula: C75H76ClF2N15O11S

Molecular Weight: 1469.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1

Standard InChI:  InChI=1S/C75H76ClF2N15O11S/c1-43-67(105-42-82-43)47-17-12-45(13-18-47)36-79-71(98)62-33-50(94)38-93(62)74(101)68(75(2,3)4)85-65(95)11-8-24-92-37-49(86-89-92)39-103-51-20-14-44(15-21-51)30-61(84-66(96)40-104-64-34-55-59(35-63(64)102-5)80-41-81-69(55)83-48-19-23-58(78)56(76)32-48)73(100)91-27-25-90(26-28-91)72(99)54-29-46(16-22-57(54)77)31-60-52-9-6-7-10-53(52)70(97)88-87-60/h6-7,9-10,12-23,29,32,34-35,37,41-42,50,61-62,68,94H,8,11,24-28,30-31,33,36,38-40H2,1-5H3,(H,79,98)(H,84,96)(H,85,95)(H,88,97)(H,80,81,83)/t50-,61?,62+,68-/m1/s1

Standard InChI Key:  IEMPSULDOXSOOG-CYGBDDFMSA-N

Alternative Forms

1. Parent:

   

   ALA5081703

   ---

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

Calculated Properties

Molecular Weight: 1469.04

Molecular Weight (Monoisotopic): 1467.5226

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. 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