ID: ALA4458745

Max Phase: Preclinical

Molecular Formula: C103H151N25O30

Molecular Weight: 2219.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)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)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C103H151N25O30/c1-54(2)44-73(94(149)116-68(25-17-43-111-103(109)110)89(144)117-69(34-37-82(133)134)91(146)115-66(22-11-14-40-104)88(143)113-56(5)86(141)114-67(23-12-15-41-105)90(145)124-75(47-58-26-30-61(130)31-27-58)96(151)120-72(102(157)158)24-13-16-42-106)122-93(148)71(36-39-84(137)138)118-92(147)70(35-38-83(135)136)119-95(150)74(45-55(3)4)123-101(156)80(53-129)128-97(152)76(48-59-28-32-62(131)33-29-59)125-100(155)79(51-85(139)140)127-98(153)77(49-60-52-112-65-21-10-9-20-63(60)65)126-99(154)78(50-81(108)132)121-87(142)64(107)46-57-18-7-6-8-19-57/h6-10,18-21,26-33,52,54-56,64,66-80,112,129-131H,11-17,22-25,34-51,53,104-107H2,1-5H3,(H2,108,132)(H,113,143)(H,114,141)(H,115,146)(H,116,149)(H,117,144)(H,118,147)(H,119,150)(H,120,151)(H,121,142)(H,122,148)(H,123,156)(H,124,145)(H,125,155)(H,126,154)(H,127,153)(H,128,152)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,157,158)(H4,109,110,111)/t56-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1

Standard InChI Key:  XXXUQIQFHGYPLZ-OHLZCOAGSA-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: 2219.49

Molecular Weight (Monoisotopic): 2218.1059

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. Lin X, Lu X, Luo G, Xiang H..  (2020)  Progress in PD-1/PD-L1 pathway inhibitors: From biomacromolecules to small molecules.,  186  [PMID:31761384] [10.1016/j.ejmech.2019.111876]

Source

Source(1):

• Scientific Literature