(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-amino-N-[(1S)-4-guanidino-1-(hydroxymethyl)butyl]hexanamide

ID: ALA4288467

Chembl Id: CHEMBL4288467

PubChem CID: 145992096

Max Phase: Preclinical

Molecular Formula: C49H95N15O9

Molecular Weight: 1038.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)CCCNC(=N)N)C(C)C

Standard InChI:  InChI=1S/C49H95N15O9/c1-27(2)22-36(57-32(11)66)43(69)61-38(24-29(5)6)45(71)63-39(25-30(7)8)46(72)62-37(23-28(3)4)44(70)59-35(18-15-21-56-49(53)54)42(68)64-40(31(9)10)47(73)60-34(17-12-13-19-50)41(67)58-33(26-65)16-14-20-55-48(51)52/h27-31,33-40,65H,12-26,50H2,1-11H3,(H,57,66)(H,58,67)(H,59,70)(H,60,73)(H,61,69)(H,62,72)(H,63,71)(H,64,68)(H4,51,52,55)(H4,53,54,56)/t33-,34-,35-,36+,37-,38-,39-,40-/m0/s1

Standard InChI Key:  PTIXOKKPJCFBMT-RMSBRWIOSA-N

Alternative Forms

  1. Parent:

    ALA4288467

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Associated Targets(Human)

LNCaP (8286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FURIN Tchem Furin (909 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PCSK6 Tchem Subtilisin/kexin type 6 (163 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: 1038.39Molecular Weight (Monoisotopic): 1037.7437AlogP: #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. Dianati V, Navals P, Couture F, Desjardins R, Dame A, Kwiatkowska A, Day R, Dory YL..  (2018)  Improving the Selectivity of PACE4 Inhibitors through Modifications of the P1 Residue.,  61  (24): [PMID:30501188] [10.1021/acs.jmedchem.8b01381]

Source