ID: ALA4540142
PubChem CID: 155549613
Max Phase: Preclinical
Molecular Formula: C130H222N42O32
Molecular Weight: 2885.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C130H222N42O32/c1-17-67(11)99(122(200)157-80(34-24-26-50-132)113(191)169-100(68(12)18-2)123(201)159-86(44-47-96(135)178)115(193)171-102(70(14)20-4)125(203)165-90(57-66(9)10)117(195)166-93(62-173)120(198)154-79(33-23-25-49-131)110(188)162-89(56-65(7)8)116(194)153-82(36-28-52-147-128(140)141)109(187)161-88(104(137)182)55-64(5)6)168-105(183)71(15)151-107(185)87(45-48-98(180)181)160-124(202)101(69(13)19-3)170-114(192)84(38-30-54-149-130(144)145)155-121(199)94(63-174)167-118(196)91(58-73-39-41-75(176)42-40-73)163-111(189)83(37-29-53-148-129(142)143)158-126(204)103(72(16)175)172-119(197)92(60-97(136)179)164-112(190)85(43-46-95(134)177)156-108(186)81(35-27-51-146-127(138)139)152-106(184)77(133)59-74-61-150-78-32-22-21-31-76(74)78/h21-22,31-32,39-42,61,64-72,77,79-94,99-103,150,173-176H,17-20,23-30,33-38,43-60,62-63,131-133H2,1-16H3,(H2,134,177)(H2,135,178)(H2,136,179)(H2,137,182)(H,151,185)(H,152,184)(H,153,194)(H,154,198)(H,155,199)(H,156,186)(H,157,200)(H,158,204)(H,159,201)(H,160,202)(H,161,187)(H,162,188)(H,163,189)(H,164,190)(H,165,203)(H,166,195)(H,167,196)(H,168,183)(H,169,191)(H,170,192)(H,171,193)(H,172,197)(H,180,181)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)(H4,144,145,149)/t67-,68-,69-,70-,71+,72+,77-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,99-,100-,101-,102-,103-/m0/s1
Standard InChI Key: ACSVDFNDDUIRPE-LYQXDINMSA-N
Molfile:
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M END| 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: 2885.47 | Molecular Weight (Monoisotopic): 2883.7035 | 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. Takayama K, Asari T, Saitoh M, Nirasawa K, Sasaki E, Roppongi Y, Nakamura A, Saga Y, Shimada T, Ikeyama H, Taguchi A, Taniguchi A, Negishi Y, Hayashi Y.. (2019) Chain-Shortened Myostatin Inhibitory Peptides Improve Grip Strength in Mice., 10 (6): [PMID:31223459] [10.1021/acsmedchemlett.9b00174] |
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