| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1090632
Max Phase: Preclinical
Molecular Formula: C160H225N43O38S4
Molecular Weight: 3487.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CN(C)CCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
Standard InChI: InChI=1S/C160H225N43O38S4/c1-89(2)66-117-149(234)185-105(68-97-44-48-101(206)49-45-97)133(220)155(240)202-63-30-42-115(202)147(232)191-113(137(161)222)85-242-244-159(7,8)135(153(238)193-131(91(5)204)151(236)175-78-124(213)183-111(74-99-76-167-87-179-99)143(228)187-107(70-93-32-20-16-21-33-93)139(224)177-80-127(216)198(12)83-129(218)200(117)14)195-145(230)109(72-95-36-24-18-25-37-95)189-141(226)103(40-28-57-173-157(163)164)181-122(211)53-52-119(208)172-62-65-197(11)82-126(215)171-60-55-121(210)169-59-54-120(209)170-61-56-123(212)182-104(41-29-58-174-158(165)166)142(227)190-110(73-96-38-26-19-27-39-96)146(231)196-136-154(239)194-132(92(6)205)152(237)176-79-125(214)184-112(75-100-77-168-88-180-100)144(229)188-108(71-94-34-22-17-23-35-94)140(225)178-81-128(217)199(13)84-130(219)201(15)118(67-90(3)4)150(235)186-106(69-98-46-50-102(207)51-47-98)134(221)156(241)203-64-31-43-116(203)148(233)192-114(138(162)223)86-243-245-160(136,9)10/h16-27,32-39,44-51,76-77,87-92,103-118,131-132,135-136,204-207H,28-31,40-43,52-75,78-86H2,1-15H3,(H2,161,222)(H2,162,223)(H,167,179)(H,168,180)(H,169,210)(H,170,209)(H,171,215)(H,172,208)(H,175,236)(H,176,237)(H,177,224)(H,178,225)(H,181,211)(H,182,212)(H,183,213)(H,184,214)(H,185,234)(H,186,235)(H,187,228)(H,188,229)(H,189,226)(H,190,227)(H,191,232)(H,192,233)(H,193,238)(H,194,239)(H,195,230)(H,196,231)(H4,163,164,173)(H4,165,166,174)/t91-,92-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,131+,132+,135-,136-/m1/s1
Standard InChI Key: CWOOKRFILFLASV-MTGNCUGXSA-N
Associated Targets(Human)
FCGRT Tclin IgG receptor FcRn large subunit p51 (445 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 3487.09 | Molecular Weight (Monoisotopic): 3484.5879 | 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. McDonnell KA, Low SC, Hoehn T, Donnelly R, Palmieri H, Fraley C, Sakorafas P, Mezo AR.. (2010) Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction., 53 (4): [PMID:20092334] [10.1021/jm901128z] |
Source
Source(1):