ID: ALA4436009

Max Phase: Preclinical

Molecular Formula: C110H152N26O32

Molecular Weight: 2350.58

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C110H152N26O32/c1-56(2)42-76(99(157)122-71(24-13-15-39-111)95(153)124-74(35-37-88(142)143)94(152)120-58(5)92(150)126-77(45-60-27-31-64(139)32-28-60)100(158)132-83(51-91(148)149)106(164)134-84(109(167)168)43-57(3)4)128-96(154)73(26-17-41-117-110(115)116)121-98(156)75(36-38-89(144)145)125-107(165)85(54-137)135-97(155)72(25-14-16-40-112)123-102(160)79(47-62-52-118-69-22-11-9-20-66(62)69)131-108(166)86(55-138)136-101(159)78(46-61-29-33-65(140)34-30-61)129-105(163)82(50-90(146)147)133-103(161)80(48-63-53-119-70-23-12-10-21-67(63)70)130-104(162)81(49-87(114)141)127-93(151)68(113)44-59-18-7-6-8-19-59/h6-12,18-23,27-34,52-53,56-58,68,71-86,118-119,137-140H,13-17,24-26,35-51,54-55,111-113H2,1-5H3,(H2,114,141)(H,120,152)(H,121,156)(H,122,157)(H,123,160)(H,124,153)(H,125,165)(H,126,150)(H,127,151)(H,128,154)(H,129,163)(H,130,162)(H,131,166)(H,132,158)(H,133,161)(H,134,164)(H,135,155)(H,136,159)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,167,168)(H4,115,116,117)/t58-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

Standard InChI Key:  LNCFHYCUYCFVFP-GNCJSEQZSA-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: 2350.58

Molecular Weight (Monoisotopic): 2349.1066

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