4-((2S,5S,11S)-2-acetamido-5-(3-amino-3-oxopropyl)-10-(but-3-enyl)-11-isobutyl-3,6,9,12-tetraoxo-4,7,10,13-tetraazaheptadec-16-enyl)phenyl dihydrogen phosphate

ID: ALA447403

Chembl Id: CHEMBL447403

PubChem CID: 44590508

Max Phase: Preclinical

Molecular Formula: C32H49N6O10P

Molecular Weight: 708.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCCNC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O

Standard InChI:  InChI=1S/C32H49N6O10P/c1-6-8-16-34-32(44)27(18-21(3)4)38(17-9-7-2)29(41)20-35-30(42)25(14-15-28(33)40)37-31(43)26(36-22(5)39)19-23-10-12-24(13-11-23)48-49(45,46)47/h6-7,10-13,21,25-27H,1-2,8-9,14-20H2,3-5H3,(H2,33,40)(H,34,44)(H,35,42)(H,36,39)(H,37,43)(H2,45,46,47)/t25-,26-,27-/m0/s1

Standard InChI Key:  IVFFFSNXAIYOLH-QKDODKLFSA-N

Associated Targets(Human)

SHC1 Tchem SHC-transforming protein 1 (70 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: 708.75Molecular Weight (Monoisotopic): 708.3248AlogP: 0.58#Rotatable Bonds: 23
Polar Surface Area: 246.56Molecular Species: ACIDHBA: 8HBD: 7
#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.79CX Basic pKa: CX LogP: -0.47CX LogD: -3.57
Aromatic Rings: 1Heavy Atoms: 49QED Weighted: 0.05Np Likeness Score: 0.05

References

1. Choi WJ, Kim SE, Stephen AG, Weidlich I, Giubellino A, Liu F, Worthy KM, Bindu L, Fivash MJ, Nicklaus MC, Bottaro DP, Fisher RJ, Burke TR..  (2009)  Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids.,  52  (6): [PMID:19226165] [10.1021/jm800789h]

Source