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2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-14-carbamoyl-17,29-bis(3-guanidinopropyl)-6-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid

main product photo

ID: ALA4537033

PubChem CID: 155548165

Max Phase: Preclinical

Molecular Formula: C61H86N22O15S2

Molecular Weight: 1431.63

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C61H86N22O15S2/c1-31-50(89)77-40(21-33-25-71-36-13-6-5-12-35(33)36)54(93)75-37(14-7-17-69-60(64)65)52(91)81-44(49(63)88)28-99-100-29-45(82-55(94)41(74-47(85)24-62)22-34-26-68-30-72-34)57(96)80-43(27-84)56(95)79-42(23-48(86)87)59(98)83-19-9-16-46(83)58(97)76-38(15-8-18-70-61(66)67)51(90)78-39(53(92)73-31)20-32-10-3-2-4-11-32/h2-6,10-13,25-26,30-31,37-46,71,84H,7-9,14-24,27-29,62H2,1H3,(H2,63,88)(H,68,72)(H,73,92)(H,74,85)(H,75,93)(H,76,97)(H,77,89)(H,78,90)(H,79,95)(H,80,96)(H,81,91)(H,82,94)(H,86,87)(H4,64,65,69)(H4,66,67,70)/t31-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  QJLUBHPOTNSEFP-CGVSSQDFSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4537033

    ---

Associated Targets(Human)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 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

Calculated Properties

Molecular Weight: 1431.63Molecular Weight (Monoisotopic): 1430.6084AlogP: ┄#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. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S..  (2020)  Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA.,  63  (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409]

Source

Source(1):

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