ID: ALA5187368

Max Phase: Preclinical

Molecular Formula: C56H74N14O8S2

Molecular Weight: 1135.43

Associated Items:

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

Standard InChI:  InChI=1S/C56H74N14O8S2/c1-5-6-19-41(64-33(2)71)49(73)69-46-31-79-29-35-16-12-17-36(23-35)30-80-56(3,4)47(48(57)72)70-53(77)44(25-37-27-62-40-20-11-10-18-39(37)40)67-50(74)42(21-13-22-61-55(58)59)65-51(75)43(24-34-14-8-7-9-15-34)66-52(76)45(68-54(46)78)26-38-28-60-32-63-38/h7-12,14-18,20,23,27-28,32,41-47,62H,5-6,13,19,21-22,24-26,29-31H2,1-4H3,(H2,57,72)(H,60,63)(H,64,71)(H,65,75)(H,66,76)(H,67,74)(H,68,78)(H,69,73)(H,70,77)(H4,58,59,61)/t41-,42-,43+,44-,45-,46-,47+/m0/s1

Standard InChI Key:  IXQMIHWLSWEYPU-SIXPOYHZSA-N

Associated Targets(Human)

MC1R Tclin Melanocortin receptor 1 (2696 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MC5R Tchem Melanocortin receptor 5 (4283 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MC3R Tchem Melanocortin receptor 3 (5659 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MC4R Tclin Melanocortin receptor 4 (10016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 1135.43Molecular Weight (Monoisotopic): 1134.5255AlogP: #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:

References

1. Tomassi S, Dimmito MP, Cai M, D'Aniello A, Del Bene A, Messere A, Liu Z, Zhu T, Hruby VJ, Stefanucci A, Cosconati S, Mollica A, Di Maro S..  (2022)  CLIPSing Melanotan-II to Discover Multiple Functionally Selective hMCR Agonists.,  65  (5.0): [PMID:35188390] [10.1021/acs.jmedchem.1c01848]

Source