ID: ALA4757890
PubChem CID: 162656612
Max Phase: Preclinical
Molecular Formula: C134H233N41O37S
Molecular Weight: 3042.65
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
Standard InChI: InChI=1S/C134H233N41O37S/c1-22-70(14)103(126(207)149-56-73(17)108(189)172-104(71(15)23-2)130(211)170-93(61-177)111(192)151-59-99(185)155-87(45-51-213-21)118(199)168-96(64-180)125(206)175-106(75(19)181)131(212)165-91(55-77-57-148-79-35-26-25-34-78(77)79)121(202)169-94(62-178)123(204)158-81(36-27-29-46-135)114(195)157-84(40-33-50-147-134(143)144)116(197)167-95(63-179)124(205)162-88(107(138)188)52-65(4)5)173-119(200)85(41-43-97(137)183)156-109(190)74(18)152-112(193)83(39-32-49-146-133(141)142)160-127(208)102(69(12)13)171-122(203)90(54-67(8)9)164-117(198)86(42-44-100(186)187)159-113(194)80(38-31-48-145-132(139)140)154-98(184)58-150-110(191)92(60-176)166-120(201)89(53-66(6)7)163-115(196)82(37-28-30-47-136)161-129(210)105(72(16)24-3)174-128(209)101(68(10)11)153-76(20)182/h25-26,34-35,57,65-75,80-96,101-106,148,176-181H,22-24,27-33,36-56,58-64,135-136H2,1-21H3,(H2,137,183)(H2,138,188)(H,149,207)(H,150,191)(H,151,192)(H,152,193)(H,153,182)(H,154,184)(H,155,185)(H,156,190)(H,157,195)(H,158,204)(H,159,194)(H,160,208)(H,161,210)(H,162,205)(H,163,196)(H,164,198)(H,165,212)(H,166,201)(H,167,197)(H,168,199)(H,169,202)(H,170,211)(H,171,203)(H,172,189)(H,173,200)(H,174,209)(H,175,206)(H,186,187)(H4,139,140,145)(H4,141,142,146)(H4,143,144,147)/t70-,71-,72-,73-,74-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,101-,102-,103-,104-,105-,106-/m0/s1
Standard InChI Key: QOWYRYSDISOIIQ-OIBFMVQASA-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: 3042.65 | Molecular Weight (Monoisotopic): 3040.7332 | 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. Mallart S,Ingenito R,Bianchi E,Bresciani A,Esposito S,Gallo M,Magotti P,Monteagudo E,Orsatti L,Roversi D,Santoprete A,Tucci F,Veneziano M,Bartsch R,Boehm C,Brasseur D,Bruneau P,Corbier A,Froissant J,Gauzy-Lazo L,Gervat V,Marguet F,Menguy I,Minoletti C,Nicolas MF,Pasquier O,Poirier B,Raux A,Riva L,Janiak P,Strobel H,Duclos O,Illiano S. (2021) Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases., 64 (4.0): [PMID:33555858] [10.1021/acs.jmedchem.0c01533] |
| 2. Wilson, Kenneth J and 15 more authors. 2018-08-05 Optimization of the first small-molecule relaxin/insulin-like family peptide receptor (RXFP1) agonists: Activation results in an antifibrotic gene expression profile. [PMID:30006176] |
| 3. Mallart, Sergio and 32 more authors. 2021-02-25 Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases. [PMID:33555858] |
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