| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1090278
Max Phase: Preclinical
Molecular Formula: C155H214N40O35S4
Molecular Weight: 3325.93
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)NCCN(C)CC(=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)N[C@H]3CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(N)=O)CSSC2(C)C)C3=O)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)N[C@H]2CCCN(CC(=O)N1C)C2=O
Standard InChI: InChI=1S/C155H214N40O35S4/c1-85(2)64-115-142(221)177-103(66-93-46-50-97(198)51-47-93)126(207)150(229)194-61-30-44-113(194)140(219)183-111(130(156)209)81-231-233-154(7,8)128(146(225)185-124(87(5)196)144(223)167-76-119(202)173-109(72-95-74-162-83-169-95)136(215)181-105(68-89-32-18-14-19-33-89)134(213)175-101-42-28-59-192(148(101)227)79-122(205)190(115)12)187-138(217)107(70-91-36-22-16-23-37-91)179-132(211)99(40-26-56-165-152(158)159)171-118(201)55-54-117(200)164-58-63-189(11)78-121(204)172-100(41-27-57-166-153(160)161)133(212)180-108(71-92-38-24-17-25-39-92)139(218)188-129-147(226)186-125(88(6)197)145(224)168-77-120(203)174-110(73-96-75-163-84-170-96)137(216)182-106(69-90-34-20-15-21-35-90)135(214)176-102-43-29-60-193(149(102)228)80-123(206)191(13)116(65-86(3)4)143(222)178-104(67-94-48-52-98(199)53-49-94)127(208)151(230)195-62-31-45-114(195)141(220)184-112(131(157)210)82-232-234-155(129,9)10/h14-25,32-39,46-53,74-75,83-88,99-116,124-125,128-129,196-199H,26-31,40-45,54-73,76-82H2,1-13H3,(H2,156,209)(H2,157,210)(H,162,169)(H,163,170)(H,164,200)(H,167,223)(H,168,224)(H,171,201)(H,172,204)(H,173,202)(H,174,203)(H,175,213)(H,176,214)(H,177,221)(H,178,222)(H,179,211)(H,180,212)(H,181,215)(H,182,216)(H,183,219)(H,184,220)(H,185,225)(H,186,226)(H,187,217)(H,188,218)(H4,158,159,165)(H4,160,161,166)/t87-,88-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,124+,125+,128-,129-/m1/s1
Standard InChI Key: JEIMZUGCWUMMDE-IOHXCNKMSA-N
Associated Targets(Human)
FCGRT Tclin IgG receptor FcRn large subunit p51 (445 Activities)
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 3325.93 | Molecular Weight (Monoisotopic): 3323.5078 | 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):