| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2304309
Max Phase: Preclinical
Molecular Formula: C151H210N40O35S4
Molecular Weight: 3273.85
Molecule Type: Unknown
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)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/C151H210N40O35S4/c1-83(2)60-111-140(219)173-99(62-91-44-48-95(194)49-45-91)124(205)146(225)190-57-30-42-109(190)138(217)179-107(128(152)207)79-227-229-150(7,8)126(144(223)181-122(85(5)192)142(221)163-72-115(198)171-105(68-93-70-158-81-167-93)134(213)175-101(64-87-32-20-16-21-33-87)130(209)165-74-118(201)186(12)77-120(203)188(111)14)183-136(215)103(66-89-36-24-18-25-37-89)177-132(211)97(40-28-54-161-148(154)155)169-114(197)53-52-113(196)160-56-59-185(11)76-117(200)170-98(41-29-55-162-149(156)157)133(212)178-104(67-90-38-26-19-27-39-90)137(216)184-127-145(224)182-123(86(6)193)143(222)164-73-116(199)172-106(69-94-71-159-82-168-94)135(214)176-102(65-88-34-22-17-23-35-88)131(210)166-75-119(202)187(13)78-121(204)189(15)112(61-84(3)4)141(220)174-100(63-92-46-50-96(195)51-47-92)125(206)147(226)191-58-31-43-110(191)139(218)180-108(129(153)208)80-228-230-151(127,9)10/h16-27,32-39,44-51,70-71,81-86,97-112,122-123,126-127,192-195H,28-31,40-43,52-69,72-80H2,1-15H3,(H2,152,207)(H2,153,208)(H,158,167)(H,159,168)(H,160,196)(H,163,221)(H,164,222)(H,165,209)(H,166,210)(H,169,197)(H,170,200)(H,171,198)(H,172,199)(H,173,219)(H,174,220)(H,175,213)(H,176,214)(H,177,211)(H,178,212)(H,179,217)(H,180,218)(H,181,223)(H,182,224)(H,183,215)(H,184,216)(H4,154,155,161)(H4,156,157,162)/t85-,86-,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,122+,123+,126-,127-/m1/s1
Standard InChI Key: UAGKVIDRFRKEDI-XIVIGCOOSA-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: Unknown | 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: 3273.85 | Molecular Weight (Monoisotopic): 3271.4765 | 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):