ID: ALA4636299
Chembl Id: CHEMBL4636299
PubChem CID: 156013792
Max Phase: Preclinical
Molecular Formula: C128H192ClN29O25
Molecular Weight: 2537.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC(=O)Cn1nnc2c1CC[C@H]1[C@@H](CC2)[C@H]1COC(=O)NCCOCCOCCNC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.[Cl-]
Standard InChI: InChI=1S/C128H191N29O25.ClH/c1-12-78(6)110(120(174)149-98(123(177)178)70-77(4)5)150-117(171)96(72-80-44-48-82(159)49-45-80)148-119(173)103-38-28-64-156(103)122(176)93(34-26-59-139-125(134)135)143-112(166)90(33-25-58-138-124(132)133)142-118(172)102-37-27-63-155(102)121(175)92(32-19-21-56-129)144-116(170)97(73-106(131)160)147-113(167)91(53-55-109(163)164)141-115(169)95(71-79-42-46-81(158)47-43-79)146-114(168)94(69-76(2)3)145-111(165)88(130)31-20-22-57-136-108(162)74-157-101-54-51-84-83(50-52-89(101)151-152-157)85(84)75-182-126(179)140-61-66-181-68-67-180-65-60-137-107(161)41-14-13-23-62-154-100-36-18-16-30-87(100)128(9,10)105(154)40-24-39-104-127(7,8)86-29-15-17-35-99(86)153(104)11;/h15-18,24,29-30,35-36,39-40,42-49,76-78,83-85,88,90-98,102-103,110H,12-14,19-23,25-28,31-34,37-38,41,50-75,129-130H2,1-11H3,(H26-,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,177,178,179);1H/t78-,83+,84-,85+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,102-,103-,110-;/m0./s1
Standard InChI Key: QIDKACQLZAUXPJ-YINBBJFXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 2537.12 | Molecular Weight (Monoisotopic): 2535.4639 | 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: ┄ |
| 1. Nikan M, Tanowitz M, Dwyer CA, Jackson M, Gaus HJ, Swayze EE, Rigo F, Seth PP, Prakash TP.. (2020) Targeted Delivery of Antisense Oligonucleotides Using Neurotensin Peptides., 63 (15): [PMID:32677436] [10.1021/acs.jmedchem.0c00840] |
Source(1):
