(6S,9S,12S,18S,21S,24S)-21-((1H-imidazol-5-yl)methyl)-1-amino-24-((R)-1-hydroxyethyl)-1-imino-12,18-diisobutyl-9-methyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazaheptacosane-6-carboxylic acid

ID: ALA1089581

PubChem CID: 46883579

Max Phase: Preclinical

Molecular Formula: C35H60N12O10

Molecular Weight: 808.94

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C35H60N12O10/c1-17(2)11-24(46-32(54)26(13-22-14-38-16-41-22)47-33(55)28(20(6)48)43-21(7)49)30(52)40-15-27(50)44-25(12-18(3)4)31(53)42-19(5)29(51)45-23(34(56)57)9-8-10-39-35(36)37/h14,16-20,23-26,28,48H,8-13,15H2,1-7H3,(H,38,41)(H,40,52)(H,42,53)(H,43,49)(H,44,50)(H,45,51)(H,46,54)(H,47,55)(H,56,57)(H4,36,37,39)/t19-,20+,23-,24-,25-,26-,28-/m0/s1

Standard InChI Key:  QXIXYOFXQIPJNH-KBOPZBDESA-N

Molfile:  

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M  END

Alternative Forms

Associated Targets(Human)

CFB Tchem Complement factor B (156 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: 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

Calculated Properties

Molecular Weight: 808.94Molecular Weight (Monoisotopic): 808.4555AlogP: -3.16#Rotatable Bonds: 25
Polar Surface Area: 351.81Molecular Species: ZWITTERIONHBA: 11HBD: 13
#RO5 Violations: 3HBA (Lipinski): 22HBD (Lipinski): 14#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.94CX Basic pKa: 11.71CX LogP: -6.00CX LogD: -6.06
Aromatic Rings: 1Heavy Atoms: 57QED Weighted: 0.03Np Likeness Score: 0.05

References

1. Ruiz-Gómez G, Lim J, Halili MA, Le GT, Madala PK, Abbenante G, Fairlie DP..  (2009)  Structure-activity relationships for substrate-based inhibitors of human complement factor B.,  52  (19): [PMID:19743866] [10.1021/jm900781m]

Source