ID: ALA5186603

Max Phase: Preclinical

Molecular Formula: C147H215N39O34

Molecular Weight: 3072.58

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)Cc2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C147H215N39O34/c1-83(2)71-92(152)124(197)176-105(74-86-31-10-6-11-32-86)137(210)180-108(78-90-79-160-82-164-90)138(211)179-107(76-88-46-48-91(187)49-47-88)136(209)171-97(51-57-117(154)189)129(202)170-96(50-56-116(153)188)128(201)168-95(38-18-22-64-150)127(200)169-98(52-58-118(155)190)130(203)174-101(39-19-23-65-151)141(214)183-68-26-43-113(183)144(217)182-67-25-42-111(182)139(212)163-81-122(194)166-104(73-85-29-8-5-9-30-85)134(207)167-93(36-16-20-62-148)125(198)162-80-121(193)165-94(37-17-21-63-149)126(199)181-109-77-89-35-14-15-41-110(89)186(143(109)216)112(55-60-120(157)192)140(213)173-99(53-59-119(156)191)131(204)178-106(75-87-33-12-7-13-34-87)135(208)172-100(54-61-123(195)196)132(205)177-103(72-84(3)4)133(206)175-102(40-24-66-161-147(158)159)142(215)184-69-27-44-114(184)145(218)185-70-28-45-115(185)146(219)220/h5-15,29-35,41,46-49,79,82-84,92-109,111-115,187H,16-28,36-40,42-45,50-78,80-81,148-152H2,1-4H3,(H2,153,188)(H2,154,189)(H2,155,190)(H2,156,191)(H2,157,192)(H,160,164)(H,162,198)(H,163,212)(H,165,193)(H,166,194)(H,167,207)(H,168,201)(H,169,200)(H,170,202)(H,171,209)(H,172,208)(H,173,213)(H,174,203)(H,175,206)(H,176,197)(H,177,205)(H,178,204)(H,179,211)(H,180,210)(H,181,199)(H,195,196)(H,219,220)(H4,158,159,161)/t92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,111-,112-,113-,114-,115-/m0/s1

Standard InChI Key:  ZUMNRPNLIQHEKU-PSSZCNAGSA-N

Associated Targets(Human)

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: 3072.58Molecular Weight (Monoisotopic): 3070.6294AlogP: #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. Reynaud S, Laurin SA, Ciolek J, Barbe P, Van Baelen AC, Susset M, Blondel F, Ghazarian M, Boeri J, Vanden Driessche M, Upert G, Mourier G, Kessler P, Konnert L, Beroud R, Keck M, Servent D, Bouvier M, Gilles N..  (2022)  From a Cone Snail Toxin to a Competitive MC4R Antagonist.,  65  (18.0): [PMID:36063022] [10.1021/acs.jmedchem.2c00786]

Source