(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[2-[3-[4-[2-[[2-[4-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-5-isopropoxy-2-methyl-phenyl]-1-piperidyl]acetyl]amino]ethylamino]-1,3-dioxo-isoindolin-2-yl]-2,6-dioxo-piperidine-1-carbonyl]oxyethyldisulfanyl]ethyl]triazol-4-yl]methylamino]-5-oxo-pentanoic acid

ID: ALA5278796

Max Phase: Preclinical

Molecular Formula: C72H81ClN20O15S3

Molecular Weight: 1598.22

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C(=O)OCCSSCCn4cc(CNC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)nn4)C2=O)C3=O)CC1

Standard InChI:  InChI=1S/C72H81ClN20O15S3/c1-39(2)108-55-32-48(41(5)31-53(55)84-71-80-36-49(73)62(86-71)82-50-10-6-7-12-56(50)111(105,106)40(3)4)42-21-25-90(26-22-42)38-58(95)76-24-23-75-51-11-8-9-47-60(51)68(101)92(66(47)99)54-18-20-59(96)93(67(54)100)72(104)107-28-30-110-109-29-27-91-37-46(88-89-91)35-78-57(94)19-17-52(69(102)103)83-64(97)43-13-15-44(16-14-43)77-33-45-34-79-63-61(81-45)65(98)87-70(74)85-63/h6-16,31-32,34,36-37,39-40,42,52,54,75,77H,17-30,33,35,38H2,1-5H3,(H,76,95)(H,78,94)(H,83,97)(H,102,103)(H2,80,82,84,86)(H3,74,79,85,87,98)/t52-,54?/m0/s1

Standard InChI Key:  CBLXNTADPMIPHX-VRBSPNJGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278796

   ---

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

Calculated Properties

Molecular Weight: 1598.22

Molecular Weight (Monoisotopic): 1596.5041

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. 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