(2S,11S,14S)-14-((S)-1-((2S,5S,11S)-32-amino-5-(carboxymethyl)-11-(3-guanidinopropyl)-2-isobutyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazadotriacontane)pyrrolidine-2-carboxamido)-11-((R)-1-hydroxyethyl)-2-(hydroxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazaheptadecane-1,17-dioic acid

ID: ALA4090048

Chembl Id: CHEMBL4090048

PubChem CID: 137641477

Max Phase: Preclinical

Molecular Formula: C53H86N20O24

Molecular Weight: 1387.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C53H86N20O24/c1-25(2)12-30(51(95)73-11-5-7-32(73)49(93)70-28(8-9-43(86)87)47(91)72-45(26(3)75)50(94)66-20-39(82)64-22-41(84)69-31(24-74)52(96)97)71-48(92)29(13-44(88)89)68-42(85)23-65-46(90)27(6-4-10-57-53(55)56)67-40(83)21-63-38(81)19-62-37(80)18-61-36(79)17-60-35(78)16-59-34(77)15-58-33(76)14-54/h25-32,45,74-75H,4-24,54H2,1-3H3,(H,58,76)(H,59,77)(H,60,78)(H,61,79)(H,62,80)(H,63,81)(H,64,82)(H,65,90)(H,66,94)(H,67,83)(H,68,85)(H,69,84)(H,70,93)(H,71,92)(H,72,91)(H,86,87)(H,88,89)(H,96,97)(H4,55,56,57)/t26-,27+,28+,29+,30+,31+,32+,45+/m1/s1

Standard InChI Key:  YOKQFDSBCXZBKL-OBMHQVCPSA-N

Alternative Forms

  1. Parent:

    ALA4090048

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Associated Targets(Human)

ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITGB3 Tclin Integrin alpha-V/beta-3/alpha-V/beta-5 (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITGAV Tchem Integrin alpha-V/beta-5 (589 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 1387.39Molecular Weight (Monoisotopic): 1386.6124AlogP: #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. Wu Z, Cheng X, Hong H, Zhao X, Zhou Z..  (2017)  New potent and selective αvβ3 integrin ligands: Macrocyclic peptides containing RGD motif synthesized by sortase A-mediated ligation.,  27  (9): [PMID:28351594] [10.1016/j.bmcl.2017.03.035]

Source