| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275396
Chembl Id: CHEMBL5275396
Max Phase: Preclinical
Molecular Formula: C145H213N35O44S3
Molecular Weight: 3246.70
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)CSC3
Standard InChI: InChI=1S/C145H213N35O44S3/c1-6-7-8-9-10-11-12-13-14-15-16-20-32-110(186)153-55-22-21-28-94(166-130(212)98(47-52-115(193)194)170-135(217)103(65-84-37-43-90(185)44-38-84)173-131(213)97(46-51-114(191)192)164-123(205)91(146)62-81-26-18-17-19-27-81)128(210)168-99(48-53-116(195)196)132(214)174-102(64-83-35-41-89(184)42-36-83)134(216)169-96(45-50-113(189)190)127(209)160-79(4)122(204)178-108-76-226-73-86-59-85-60-87(61-86)74-227-77-109(140(222)165-93(30-24-57-155-144(149)150)125(207)158-67-111(187)162-92(29-23-56-154-143(147)148)124(206)157-68-112(188)163-105(70-181)138(220)161-80(5)121(203)177-107(75-225-72-85)126(208)159-69-119(201)202)179-137(219)104(66-118(199)200)175-142(224)120(78(2)3)180-133(215)100(49-54-117(197)198)171-136(218)101(63-82-33-39-88(183)40-34-82)172-129(211)95(31-25-58-156-145(151)152)167-139(221)106(71-182)176-141(108)223/h17-19,26-27,33-44,59-61,78-80,91-109,120,181-185H,6-16,20-25,28-32,45-58,62-77,146H2,1-5H3,(H,153,186)(H,157,206)(H,158,207)(H,159,208)(H,160,209)(H,161,220)(H,162,187)(H,163,188)(H,164,205)(H,165,222)(H,166,212)(H,167,221)(H,168,210)(H,169,216)(H,170,217)(H,171,218)(H,172,211)(H,173,213)(H,174,214)(H,175,224)(H,176,223)(H,177,203)(H,178,204)(H,179,219)(H,180,215)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H4,147,148,154)(H4,149,150,155)(H4,151,152,156)/t79-,80-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-/m0/s1
Standard InChI Key: CXOABFVHRPYTSQ-VYFZMQNCSA-N
Alternative Forms
Associated Targets(Human)
ALB Tchem Serum albumin (2651 Activities)
Associated Targets(non-human)
Alb Serum albumin (101 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: | 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 |
|---|
Calculated Properties
| Molecular Weight: 3246.70 | Molecular Weight (Monoisotopic): 3244.4668 | 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. Zorzi A, Linciano S, Angelini A.. (2019) Non-covalent albumin-binding ligands for extending the circulating half-life of small biotherapeutics., 10 (7.0): [PMID:31391879] [10.1039/C9MD00018F] |
Source
Source(1):