ID: ALA4544177

Max Phase: Preclinical

Molecular Formula: C97H155N29O29S

Molecular Weight: 2223.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C97H155N29O29S/c1-10-50(6)78(94(153)118-61(20-16-35-108-97(104)105)81(140)116-63(31-36-156-9)86(145)114-58(17-11-13-32-98)82(141)120-64(37-48(2)3)87(146)111-51(7)79(138)119-65(39-53-21-25-56(128)26-22-53)89(148)124-70(44-76(136)137)91(150)125-71(95(154)155)38-49(4)5)126-92(151)68(42-72(100)130)112-73(131)46-109-80(139)67(41-55-45-106-47-110-55)122-84(143)60(19-15-34-107-96(102)103)115-88(147)66(40-54-23-27-57(129)28-24-54)121-90(149)69(43-75(134)135)123-83(142)59(18-12-14-33-99)113-85(144)62(29-30-74(132)133)117-93(152)77(101)52(8)127/h21-28,45,47-52,58-71,77-78,127-129H,10-20,29-44,46,98-99,101H2,1-9H3,(H2,100,130)(H,106,110)(H,109,139)(H,111,146)(H,112,131)(H,113,144)(H,114,145)(H,115,147)(H,116,140)(H,117,152)(H,118,153)(H,119,138)(H,120,141)(H,121,149)(H,122,143)(H,123,142)(H,124,148)(H,125,150)(H,126,151)(H,132,133)(H,134,135)(H,136,137)(H,154,155)(H4,102,103,107)(H4,104,105,108)/t50-,51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,77-,78-/m0/s1

Standard InChI Key:  MSYPFFUZCWOTRZ-ZLSLFABNSA-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: 2223.55

Molecular Weight (Monoisotopic): 2222.1266

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]

Source

Source(1):

• Scientific Literature