ID: ALA4757895

Max Phase: Preclinical

Molecular Formula: C46H55N11O10S

Molecular Weight: 954.08

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C46H55N11O10S/c47-16-6-5-11-33(43(62)54-35(45(64)56-37(24-68)41(50)60)19-26-13-15-39(58)38(20-26)57(66)67)52-46(65)36(21-29-23-51-32-10-4-3-9-30(29)32)55-44(63)34(53-42(61)31(48)22-40(49)59)18-25-12-14-27-7-1-2-8-28(27)17-25/h1-4,7-10,12-15,17,20,23,31,33-37,51,58,68H,5-6,11,16,18-19,21-22,24,47-48H2,(H2,49,59)(H2,50,60)(H,52,65)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t31-,33-,34?,35-,36-,37-/m0/s1

Standard InChI Key:  LDKHHNIBEVCHFM-AAZCXRPTSA-N

Associated Targets(Human)

Urotensin II receptor 1388 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 954.08Molecular Weight (Monoisotopic): 953.3854AlogP: 0.13#Rotatable Bonds: 25
Polar Surface Area: 362.88Molecular Species: BASEHBA: 13HBD: 12
#RO5 Violations: 3HBA (Lipinski): 21HBD (Lipinski): 15#RO5 Violations (Lipinski): 3
CX Acidic pKa: 6.75CX Basic pKa: 10.38CX LogP: -0.76CX LogD: -0.93
Aromatic Rings: 5Heavy Atoms: 68QED Weighted: 0.02Np Likeness Score: 0.01

References

1. Bandholtz S,Erdmann S,von Hacht JL,Exner S,Krause G,Kleinau G,Grötzinger C.  (2016)  Urolinin: The First Linear Peptidic Urotensin-II Receptor Agonist.,  59  (22.0): [PMID:27791374] [10.1021/acs.jmedchem.6b00164]

Source