ID: ALA4748931
PubChem CID: 162650672
Max Phase: Preclinical
Molecular Formula: C139H242N44O37S
Molecular Weight: 3153.80
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](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)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)NC[C@H](C)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)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
Standard InChI: InChI=1S/C139H242N44O37S/c1-17-75(9)110(133(217)159-64-77(11)113(197)157-65-78(12)115(199)168-93(45-49-105(190)191)117(201)160-69-104(189)165-97(52-61-221-16)127(211)180-101(71-185)132(216)172-88(38-23-28-55-142)124(208)178-99(63-82-67-156-84-35-20-19-34-83(82)84)131(215)179-100(70-184)119(203)158-66-79(13)114(198)167-92(43-33-60-155-139(151)152)123(207)170-87(37-22-27-54-141)122(206)166-85(112(146)196)36-21-26-53-140)182-129(213)95(44-48-102(145)187)169-116(200)80(14)162-120(204)91(42-32-59-154-138(149)150)175-134(218)109(74(7)8)181-128(212)90(40-25-30-57-144)171-126(210)96(47-51-107(194)195)174-121(205)86(41-31-58-153-137(147)148)164-103(188)68-161-118(202)94(46-50-106(192)193)173-130(214)98(62-72(3)4)177-125(209)89(39-24-29-56-143)176-136(220)111(76(10)18-2)183-135(219)108(73(5)6)163-81(15)186/h19-20,34-35,67,72-80,85-101,108-111,156,184-185H,17-18,21-33,36-66,68-71,140-144H2,1-16H3,(H2,145,187)(H2,146,196)(H,157,197)(H,158,203)(H,159,217)(H,160,201)(H,161,202)(H,162,204)(H,163,186)(H,164,188)(H,165,189)(H,166,206)(H,167,198)(H,168,199)(H,169,200)(H,170,207)(H,171,210)(H,172,216)(H,173,214)(H,174,205)(H,175,218)(H,176,220)(H,177,209)(H,178,208)(H,179,215)(H,180,211)(H,181,212)(H,182,213)(H,183,219)(H,190,191)(H,192,193)(H,194,195)(H4,147,148,153)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79-,80-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-,110-,111-/m0/s1
Standard InChI Key: RCRVYRNKTGBCDA-POVWMBDGSA-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: 3153.80 | Molecular Weight (Monoisotopic): 3151.8128 | 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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