4-((2S,5S,11S,14S)-2-(N-allylacetamido)-5-(3-amino-3-oxopropyl)-14-(hydroxymethyl)-11-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazanonadec-18-enyl)phenyl dihydrogen phosphate

ID: ALA454532

Chembl Id: CHEMBL454532

PubChem CID: 25258364

Max Phase: Preclinical

Molecular Formula: C33H50N7O12P

Molecular Weight: 767.77

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H50N7O12P/c1-6-14-35-31(46)26(19-41)39-32(47)25(16-20(3)4)37-29(44)18-36-30(45)24(12-13-28(34)43)38-33(48)27(40(15-7-2)21(5)42)17-22-8-10-23(11-9-22)52-53(49,50)51/h6-11,20,24-27,41H,1-2,12-19H2,3-5H3,(H2,34,43)(H,35,46)(H,36,45)(H,37,44)(H,38,48)(H,39,47)(H2,49,50,51)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  VEFFDPBMQFXAKU-FWEHEUNISA-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: 767.77Molecular Weight (Monoisotopic): 767.3255AlogP: -1.72#Rotatable Bonds: 24
Polar Surface Area: 295.89Molecular Species: ACIDHBA: 10HBD: 9
#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 10#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.79CX Basic pKa: CX LogP: -2.63CX LogD: -5.74
Aromatic Rings: 1Heavy Atoms: 53QED Weighted: 0.04Np 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