NA

ID: ALA4643893

PubChem CID: 156017810

Max Phase: Preclinical

Molecular Formula: C104H158N30O28S3

Molecular Weight: 2372.79

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O

Standard InChI:  InChI=1S/C104H158N30O28S3/c1-51(2)34-63-88(147)122-69(38-59-43-110-47-113-59)101(160)132-28-15-22-75(132)98(157)121-68(41-82(142)143)90(149)117-66(37-58-42-112-61-19-13-12-18-60(58)61)93(152)128-84(57(11)135)100(159)125-71(94(153)114-56(10)85(107)144)44-163-31-24-78(137)129-48-130-50-131(49-129)80(139)26-33-165-46-73(126-91(150)67(40-81(140)141)118-87(146)62(115-86(145)55(9)105)20-14-27-111-104(108)109)103(162)134-30-17-23-76(134)97(156)120-65(36-53(5)6)92(151)127-83(54(7)8)99(158)123-70(39-77(106)136)102(161)133-29-16-21-74(133)96(155)119-64(35-52(3)4)89(148)124-72(95(154)116-63)45-164-32-25-79(130)138/h12-13,18-19,42-43,47,51-57,62-76,83-84,112,135H,14-17,20-41,44-46,48-50,105H2,1-11H3,(H2,106,136)(H2,107,144)(H,110,113)(H,114,153)(H,115,145)(H,116,154)(H,117,149)(H,118,146)(H,119,155)(H,120,156)(H,121,157)(H,122,147)(H,123,158)(H,124,148)(H,125,159)(H,126,150)(H,127,151)(H,128,152)(H,140,141)(H,142,143)(H4,108,109,111)/t55-,56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,83-,84-/m0/s1

Standard InChI Key:  SUKQBHRYEGBQMC-QAMXRMFNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4643893

    ---

Associated Targets(Human)

EPHA2 Tclin Ephrin type-A receptor 2 (3499 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: 2372.79Molecular Weight (Monoisotopic): 2371.1024AlogP: #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. Mudd GE, Brown A, Chen L, van Rietschoten K, Watcham S, Teufel DP, Pavan S, Lani R, Huxley P, Bennett GS..  (2020)  Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads.,  63  (8): [PMID:32202781] [10.1021/acs.jmedchem.9b02129]

Source