ID: ALA4757241
PubChem CID: 162656416
Max Phase: Preclinical
Molecular Formula: C125H188N34O30
Molecular Weight: 2647.09
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
Standard InChI: InChI=1S/C125H188N34O30/c1-15-66(6)98-116(185)139-64-95(165)144-92(62-97(168)169)115(184)159-124(13,119(188)155-89(57-73-32-23-22-24-33-73)112(181)153-91(61-94(127)164)109(178)141-70(10)104(173)150-88(59-75-41-45-78(162)46-42-75)111(180)152-87(58-74-39-43-77(161)44-40-74)108(177)140-69(9)102(171)146-82(37-30-54-136-122(131)132)105(174)145-81(101(128)170)36-29-53-135-121(129)130)51-27-20-18-19-21-28-52-125(14,120(189)157-98)158-114(183)83(38-31-55-137-123(133)134)148-110(179)86(56-65(4)5)151-107(176)85(48-50-96(166)167)149-106(175)84(47-49-93(126)163)147-103(172)71(11)142-117(186)100(68(8)17-3)156-113(182)90(60-76-63-138-80-35-26-25-34-79(76)80)154-118(187)99(67(7)16-2)143-72(12)160/h18-19,22-26,32-35,39-46,63,65-71,81-92,98-100,138,161-162H,15-17,20-21,27-31,36-38,47-62,64H2,1-14H3,(H2,126,163)(H2,127,164)(H2,128,170)(H,139,185)(H,140,177)(H,141,178)(H,142,186)(H,143,160)(H,144,165)(H,145,174)(H,146,171)(H,147,172)(H,148,179)(H,149,175)(H,150,173)(H,151,176)(H,152,180)(H,153,181)(H,154,187)(H,155,188)(H,156,182)(H,157,189)(H,158,183)(H,159,184)(H,166,167)(H,168,169)(H4,129,130,135)(H4,131,132,136)(H4,133,134,137)/b19-18+/t66-,67-,68-,69-,70-,71-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,98-,99-,100-,124-,125-/m0/s1
Standard InChI Key: OPAHMANWVUMWAW-XOLDDBBXSA-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: 2647.09 | Molecular Weight (Monoisotopic): 2645.4231 | 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. D de Araujo A,Lim J,Wu KC,Xiang Y,Good AC,Skerlj R,Fairlie DP. (2018) Bicyclic Helical Peptides as Dual Inhibitors Selective for Bcl2A1 and Mcl-1 Proteins., 61 (7.0): [PMID:29584430] [10.1021/acs.jmedchem.8b00010] |
Source(1):