ID: ALA4743958
PubChem CID: 162646638
Max Phase: Preclinical
Molecular Formula: C134H235N43O36S
Molecular Weight: 3056.69
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)N[C@@H](C)C(=O)NC[C@H](C)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](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
Standard InChI: InChI=1S/C134H235N43O36S/c1-19-71(11)104(129(211)155-74(14)109(191)151-59-73(13)108(190)170-94(63-178)111(193)152-62-100(186)158-90(47-55-214-18)120(202)172-97(66-181)126(208)177-106(76(16)182)131(213)169-93(58-78-60-150-80-35-22-21-34-79(78)80)123(205)173-96(65-180)125(207)163-84(38-25-29-50-137)116(198)162-87(42-33-54-149-134(145)146)117(199)161-83(37-24-28-49-136)115(197)159-81(107(140)189)36-23-27-48-135)175-121(203)88(43-45-98(139)184)160-110(192)75(15)154-113(195)86(41-32-53-148-133(143)144)165-127(209)103(70(9)10)174-124(206)92(57-68(5)6)168-119(201)89(44-46-101(187)188)164-114(196)82(40-31-52-147-132(141)142)157-99(185)61-153-112(194)95(64-179)171-122(204)91(56-67(3)4)167-118(200)85(39-26-30-51-138)166-130(212)105(72(12)20-2)176-128(210)102(69(7)8)156-77(17)183/h21-22,34-35,60,67-76,81-97,102-106,150,178-182H,19-20,23-33,36-59,61-66,135-138H2,1-18H3,(H2,139,184)(H2,140,189)(H,151,191)(H,152,193)(H,153,194)(H,154,195)(H,155,211)(H,156,183)(H,157,185)(H,158,186)(H,159,197)(H,160,192)(H,161,199)(H,162,198)(H,163,207)(H,164,196)(H,165,209)(H,166,212)(H,167,200)(H,168,201)(H,169,213)(H,170,190)(H,171,204)(H,172,202)(H,173,205)(H,174,206)(H,175,203)(H,176,210)(H,177,208)(H,187,188)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t71-,72-,73-,74-,75-,76+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-/m0/s1
Standard InChI Key: CGCLVPSJRSZKQQ-OEQBFNACSA-N
Molfile:
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192193 1 0
193194 1 0
194195 1 0
194196 2 0
107197 2 0
105198 1 6
104199 2 0
102200 1 1
200201 1 0
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202203 2 0
202204 1 0
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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: 3056.69 | Molecular Weight (Monoisotopic): 3054.7601 | 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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