ID: ALA4756139
PubChem CID: 162655145
Max Phase: Preclinical
Molecular Formula: C141H248N44O36S
Molecular Weight: 3167.87
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](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)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](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
Standard InChI: InChI=1S/C141H248N44O36S/c1-19-77(12)111(184-128(211)95(47-50-104(147)190)167-116(199)81(16)162-119(202)92(45-35-60-156-140(151)152)173-135(218)110(76(10)11)182-131(214)99(64-74(6)7)177-126(209)96(49-52-108(195)196)172-120(203)87(44-34-59-155-139(149)150)164-105(191)69-161-118(201)101(70-186)179-129(212)98(63-73(4)5)176-125(208)91(43-28-33-58-146)174-138(221)113(79(14)21-3)185-136(219)109(75(8)9)163-82(17)189)134(217)159-66-80(15)115(198)183-112(78(13)20-2)137(220)175-94(48-51-107(193)194)117(200)160-68-106(192)165-97(53-62-222-18)127(210)180-102(71-187)132(215)171-90(42-27-32-57-145)124(207)178-100(65-83-67-158-85-38-23-22-37-84(83)85)130(213)181-103(72-188)133(216)170-89(41-26-31-56-144)122(205)169-93(46-36-61-157-141(153)154)123(206)168-88(40-25-30-55-143)121(204)166-86(114(148)197)39-24-29-54-142/h22-23,37-38,67,73-81,86-103,109-113,158,186-188H,19-21,24-36,39-66,68-72,142-146H2,1-18H3,(H2,147,190)(H2,148,197)(H,159,217)(H,160,200)(H,161,201)(H,162,202)(H,163,189)(H,164,191)(H,165,192)(H,166,204)(H,167,199)(H,168,206)(H,169,205)(H,170,216)(H,171,215)(H,172,203)(H,173,218)(H,174,221)(H,175,220)(H,176,208)(H,177,209)(H,178,207)(H,179,212)(H,180,210)(H,181,213)(H,182,214)(H,183,198)(H,184,211)(H,185,219)(H,193,194)(H,195,196)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80-,81-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,109-,110-,111-,112-,113-/m0/s1
Standard InChI Key: VMFQOLNFGACOTR-UCIVQRNKSA-N
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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: 3167.87 | Molecular Weight (Monoisotopic): 3165.8649 | 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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