ID: ALA4583803

Max Phase: Preclinical

Molecular Formula: C80H113N25O27

Molecular Weight: 1856.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C80H113N25O27/c1-36(2)25-49(70(122)99-50(26-38-10-14-41(107)15-11-38)71(123)102-54(30-62(86)113)75(127)97-48(79(131)132)20-23-60(84)111)98-69(121)46(18-21-58(82)109)94-66(118)37(3)92-67(119)45(9-6-24-90-80(88)89)95-68(120)47(19-22-59(83)110)96-78(130)57(35-106)105-76(128)55(31-63(87)114)103-72(124)51(27-39-12-16-42(108)17-13-39)100-77(129)56(32-65(116)117)104-73(125)52(28-40-34-91-44-8-5-4-7-43(40)44)101-74(126)53(29-61(85)112)93-64(115)33-81/h4-5,7-8,10-17,34,36-37,45-57,91,106-108H,6,9,18-33,35,81H2,1-3H3,(H2,82,109)(H2,83,110)(H2,84,111)(H2,85,112)(H2,86,113)(H2,87,114)(H,92,119)(H,93,115)(H,94,118)(H,95,120)(H,96,130)(H,97,127)(H,98,121)(H,99,122)(H,100,129)(H,101,126)(H,102,123)(H,103,124)(H,104,125)(H,105,128)(H,116,117)(H,131,132)(H4,88,89,90)/t37-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Standard InChI Key:  CADZRAFJABQDJT-HURDRPMESA-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: 1856.93

Molecular Weight (Monoisotopic): 1855.8238

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. Wang T, Wu X, Guo C, Zhang K, Xu J, Li Z, Jiang S..  (2019)  Development of Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Signaling Pathway.,  62  (4): [PMID:30247903] [10.1021/acs.jmedchem.8b00990]

2. Pan C, Yang H, Lu Y, Hu S, Wu Y, He Q, Dong X..  (2021)  Recent advance of peptide-based molecules and nonpeptidic small-molecules modulating PD-1/PD-L1 protein-protein interaction or targeting PD-L1 protein degradation.,  213  [PMID:33454550] [10.1016/j.ejmech.2021.113170]

Source

Source(1):

• Scientific Literature