(2S)-2-(4-(((2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl)amino)benzamido)-5-(((1-(5-(((5S)-1-((S)-2-(tert-butyl)-15-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-4,14-dioxo-6,10-dioxa-3,13-diazapentadecan-1-oyl)-5-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-3-yl)oxy)-5-oxopentyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-5-oxopentanoic acid

ID: ALA5220739

Chembl Id: CHEMBL5220739

PubChem CID: 168299221

Max Phase: Preclinical

Molecular Formula: C76H89ClN20O13S2

Molecular Weight: 1590.26

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CC(OC(=O)CCCCn3cc(CNC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6[nH]c(N)nc(=O)c6n5)cc4)C(=O)O)nn3)CN2C(=O)[C@@H](NC(=O)COCCCOCCNC(=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/C76H89ClN20O13S2/c1-41-44(4)112-73-62(41)63(47-17-21-50(77)22-18-47)86-56(68-93-91-45(5)97(68)73)33-59(99)79-27-31-108-29-11-30-109-39-60(100)88-66(76(6,7)8)72(105)96-38-54(32-57(96)70(103)84-42(2)46-13-15-48(16-14-46)65-43(3)83-40-111-65)110-61(101)12-9-10-28-95-37-53(92-94-95)36-81-58(98)26-25-55(74(106)107)87-69(102)49-19-23-51(24-20-49)80-34-52-35-82-67-64(85-52)71(104)90-75(78)89-67/h13-24,35,37,40,42,54-57,66,80H,9-12,25-34,36,38-39H2,1-8H3,(H,79,99)(H,81,98)(H,84,103)(H,87,102)(H,88,100)(H,106,107)(H3,78,82,89,90,104)/t42-,54?,55-,56-,57-,66+/m0/s1

Standard InChI Key:  QKCCVOVKHXKNCI-ZGONDBGFSA-N

Alternative Forms

1. Parent:

   

   ALA5220739

   ---

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: 1590.26

Molecular Weight (Monoisotopic): 1588.6048

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. Li J, Cai Z, Li XW, Zhuang C..  (2022)  Natural Product-Inspired Targeted Protein Degraders: Advances and Perspectives.,  65  (20.0): [PMID:36205223] [10.1021/acs.jmedchem.2c01223]

Source

Source(1):

• Scientific Literature