ID: ALA1893324
Max Phase: Preclinical
Molecular Formula: C147H238N44O42S
Molecular Weight: 3325.85
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
Standard InChI: InChI=1S/C147H238N44O42S/c1-18-75(12)115(143(231)182-97(56-72(6)7)131(219)174-94(118(156)206)61-108(153)199)189-140(228)106(68-193)186-135(223)102(63-110(155)201)179-132(220)96(55-71(4)5)176-133(221)98(58-81-37-41-84(196)42-38-81)177-126(214)88(33-23-26-49-149)168-124(212)89(34-24-27-50-150)172-141(229)113(73(8)9)187-119(207)76(13)165-122(210)93(47-53-234-17)171-128(216)92(45-46-107(152)198)170-123(211)87(32-22-25-48-148)167-125(213)90(35-28-51-162-146(157)158)169-130(218)95(54-70(2)3)175-127(215)91(36-29-52-163-147(159)160)173-144(232)116(78(15)194)190-137(225)99(59-82-39-43-85(197)44-40-82)178-134(222)101(62-109(154)200)180-136(224)104(65-112(204)205)184-145(233)117(79(16)195)191-138(226)100(57-80-30-20-19-21-31-80)183-142(230)114(74(10)11)188-120(208)77(14)166-129(217)103(64-111(202)203)181-139(227)105(67-192)185-121(209)86(151)60-83-66-161-69-164-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,192-197H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,201)(H2,156,206)(H,161,164)(H,165,210)(H,166,217)(H,167,213)(H,168,212)(H,169,218)(H,170,211)(H,171,216)(H,172,229)(H,173,232)(H,174,219)(H,175,215)(H,176,221)(H,177,214)(H,178,222)(H,179,220)(H,180,224)(H,181,227)(H,182,231)(H,183,230)(H,184,233)(H,185,209)(H,186,223)(H,187,207)(H,188,208)(H,189,228)(H,190,225)(H,191,226)(H,202,203)(H,204,205)(H4,157,158,162)(H4,159,160,163)/t75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-/m0/s1
Standard InChI Key: HEOYHMUESMJFDC-RIWXPGAOSA-N
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Protein | 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: 3325.85 | Molecular Weight (Monoisotopic): 3323.7561 | 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. PubChem BioAssay data set, |
| 2. Veinberg G, Vorona M, Zvejniece L, Vilskersts R, Vavers E, Liepinsh E, Kazoka H, Belyakov S, Mishnev A, Kuznecovs J, Vikainis S, Orlova N, Lebedev A, Ponomaryov Y, Dambrova M.. (2013) Synthesis and biological evaluation of 2-(5-methyl-4-phenyl-2-oxopyrrolidin-1-yl)-acetamide stereoisomers as novel positive allosteric modulators of sigma-1 receptor., 21 (10): [PMID:23582449] [10.1016/j.bmc.2013.03.016] |
| 3. Cappelli A, Manini M, Valenti S, Castriconi F, Giuliani G, Anzini M, Brogi S, Butini S, Gemma S, Campiani G, Giorgi G, Mennuni L, Lanza M, Giordani A, Caselli G, Letari O, Makovec F.. (2013) Synthesis and structure-activity relationship studies in serotonin 5-HT(1A) receptor agonists based on fused pyrrolidone scaffolds., 63 [PMID:23466604] [10.1016/j.ejmech.2013.01.044] |
| 4. Bodansky M, Natarajan S, Gardner JD, Makhlouf GM, Said SI.. (1978) Synthesis and some pharmacological properties of the 23-peptide 15-lysine-secretin-(5--27). Special role of the residue in position 15 in biological activity of the vasoactive intestinal polypeptide., 21 (11): [PMID:214557] [10.1021/jm00209a018] |
| 5. Waszkielewicz AM, Gunia-Krzyżak A, Powroźnik B, Słoczyńska K, Pękala E, Walczak M, Bednarski M, Żesławska E, Nitek W, Marona H.. (2016) Design, physico-chemical properties and biological evaluation of some new N-[(phenoxy)alkyl]- and N-{2-[2-(phenoxy)ethoxy]ethyl}aminoalkanols as anticonvulsant agents., 24 (8): [PMID:26988801] [10.1016/j.bmc.2016.03.006] |
| 6. Hu E, Hong FT, Aral J, Long J, Piper DE, Poppe L, Andrews KL, Hager T, Davis C, Li H, Wong P, Gavva N, Shi L, Zhu DXD, Lehto SG, Xu C, Miranda LP.. (2021) Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model., 64 (6.0): [PMID:33715378] [10.1021/acs.jmedchem.0c01396] |
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