| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1090635
Max Phase: Preclinical
Molecular Formula: C154H214N40O36S4
Molecular Weight: 3329.92
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)CCC(=O)N(C)CCN(C)C(=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/C154H214N40O36S4/c1-85(2)63-113-143(223)175-101(65-93-45-49-97(197)50-46-93)127(209)149(229)193-59-31-43-111(193)141(221)181-109(131(155)211)81-231-233-153(7,8)129(147(227)183-125(87(5)195)145(225)165-75-117(201)173-107(71-95-73-161-83-169-95)137(217)177-103(67-89-33-21-17-22-34-89)133(213)167-77-121(205)189(13)79-123(207)191(113)15)185-139(219)105(69-91-37-25-19-26-38-91)179-135(215)99(41-29-57-163-151(157)158)171-115(199)53-55-119(203)187(11)61-62-188(12)120(204)56-54-116(200)172-100(42-30-58-164-152(159)160)136(216)180-106(70-92-39-27-20-28-40-92)140(220)186-130-148(228)184-126(88(6)196)146(226)166-76-118(202)174-108(72-96-74-162-84-170-96)138(218)178-104(68-90-35-23-18-24-36-90)134(214)168-78-122(206)190(14)80-124(208)192(16)114(64-86(3)4)144(224)176-102(66-94-47-51-98(198)52-48-94)128(210)150(230)194-60-32-44-112(194)142(222)182-110(132(156)212)82-232-234-154(130,9)10/h17-28,33-40,45-52,73-74,83-88,99-114,125-126,129-130,195-198H,29-32,41-44,53-72,75-82H2,1-16H3,(H2,155,211)(H2,156,212)(H,161,169)(H,162,170)(H,165,225)(H,166,226)(H,167,213)(H,168,214)(H,171,199)(H,172,200)(H,173,201)(H,174,202)(H,175,223)(H,176,224)(H,177,217)(H,178,218)(H,179,215)(H,180,216)(H,181,221)(H,182,222)(H,183,227)(H,184,228)(H,185,219)(H,186,220)(H4,157,158,163)(H4,159,160,164)/t87-,88-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,125+,126+,129-,130-/m1/s1
Standard InChI Key: PVIYYNJGDLWYSH-YUZQCPTASA-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: 3329.92 | Molecular Weight (Monoisotopic): 3327.5027 | 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):