(S)-2-(3-((S)-5-(6-azido-N-(4-hydroxybenzyl)hexanamido)-1-carboxypentyl)ureido)pentanedioic acid

ID: ALA4444705

Chembl Id: CHEMBL4444705

PubChem CID: 155517395

Max Phase: Preclinical

Molecular Formula: C25H36N6O9

Molecular Weight: 564.60

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C25H36N6O9/c26-30-27-14-4-1-2-7-21(33)31(16-17-8-10-18(32)11-9-17)15-5-3-6-19(23(36)37)28-25(40)29-20(24(38)39)12-13-22(34)35/h8-11,19-20,32H,1-7,12-16H2,(H,34,35)(H,36,37)(H,38,39)(H2,28,29,40)/t19-,20-/m0/s1

Standard InChI Key:  HSUFJJHUQXWOEJ-PMACEKPBSA-N

Alternative Forms

  1. Parent:

    ALA4444705

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Associated Targets(Human)

WI-38 VA13 (346 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FOLH1 Tclin Glutamate carboxypeptidase II (711 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: 564.60Molecular Weight (Monoisotopic): 564.2544AlogP: 2.83#Rotatable Bonds: 20
Polar Surface Area: 242.33Molecular Species: ACIDHBA: 7HBD: 6
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: -10.20CX Basic pKa: CX LogP: 1.57CX LogD: -8.39
Aromatic Rings: 1Heavy Atoms: 40QED Weighted: 0.06Np Likeness Score: -0.16

References

1. Machulkin AE, Skvortsov DA, Ivanenkov YA, Ber AP, Kavalchuk MV, Aladinskaya AV, Uspenskaya AA, Shafikov RR, Plotnikova EA, Yakubovskaya RI, Nimenko EA, Zyk NU, Beloglazkina EK, Zyk NV, Koteliansky VE, Majouga AG..  (2019)  Synthesis and biological evaluation of PSMA-targeting paclitaxel conjugates.,  29  (16): [PMID:31248772] [10.1016/j.bmcl.2019.06.035]

Source