(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]methylamino]-5-guanidinopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid

ID: ALA4462869

Chembl Id: CHEMBL4462869

PubChem CID: 155529412

Max Phase: Preclinical

Molecular Formula: C70H109N17O12

Molecular Weight: 1380.75

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C70H109N17O12/c1-41(2)36-53(61(90)82-56(39-46-40-78-50-24-12-11-22-48(46)50)63(92)79-51(25-14-17-33-72)60(89)80-52(69(98)99)26-15-18-34-73)84-66(95)58(42(3)4)86-67(96)59(43(5)6)85-64(93)55(38-45-28-30-47(88)31-29-45)81-62(91)54(37-44-20-9-8-10-21-44)83-65(94)57(27-19-35-77-70(75)76)87(7)68(97)49(74)23-13-16-32-71/h8-12,20-22,24,28-31,40-43,49,51-59,78,88H,13-19,23,25-27,32-39,71-74H2,1-7H3,(H,79,92)(H,80,89)(H,81,91)(H,82,90)(H,83,94)(H,84,95)(H,85,93)(H,86,96)(H,98,99)(H4,75,76,77)/t49-,51+,52-,53+,54+,55+,56+,57+,58+,59+/m1/s1

Standard InChI Key:  OVNPVZBECNFHPM-LHMXMEJMSA-N

Alternative Forms

  1. Parent:

    ALA4462869

    ---

Associated Targets(Human)

CD47 Tchem Leukocyte surface antigen CD47 (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MEC1 (72 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: 1380.75Molecular Weight (Monoisotopic): 1379.8442AlogP: #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. Denèfle T, Pramil E, Gómez-Morales L, Levasseur MD, Lardé E, Newton C, Herry K, Herbi L, Lamotte Y, Odile E, Ancellin N, Grondin P, Martinez-Torres AC, Viviani F, Merle-Beral H, Lequin O, Susin SA, Karoyan P..  (2019)  Homotrimerization Approach in the Design of Thrombospondin-1 Mimetic Peptides with Improved Potency in Triggering Regulated Cell Death of Cancer Cells.,  62  (17): [PMID:31403795] [10.1021/acs.jmedchem.9b00024]

Source