NA

ID: ALA4879058

PubChem CID: 164626261

Max Phase: Preclinical

Molecular Formula: C108H137ClN30O21

Molecular Weight: 2226.93

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C108H137ClN30O21/c1-58(88(113)143)125-98(153)78(48-59-19-4-2-5-20-59)133-95(150)75(32-17-43-122-107(116)117)126-92(147)73(30-15-40-110)129-103(158)83-56-124-90(145)69-52-68-53-70(54-69)91(146)132-79(50-61-34-36-63-22-8-10-26-66(63)45-61)100(155)138-84(57-140)104(159)136-82(55-86(112)142)101(156)135-81(51-62-35-37-64-23-9-11-27-67(64)46-62)102(157)139-87(65-24-6-3-7-25-65)105(160)131-72(29-12-13-41-120-89(68)144)94(149)134-80(49-60-21-14-28-71(109)47-60)99(154)130-77(38-39-85(111)141)97(152)128-74(31-16-42-121-106(114)115)93(148)127-76(96(151)137-83)33-18-44-123-108(118)119/h2-11,14,19-28,34-37,45-47,52-54,58,72-84,87,140H,12-13,15-18,29-33,38-44,48-51,55-57,110H2,1H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,120,144)(H,124,145)(H,125,153)(H,126,147)(H,127,148)(H,128,152)(H,129,158)(H,130,154)(H,131,160)(H,132,146)(H,133,150)(H,134,149)(H,135,156)(H,136,159)(H,137,151)(H,138,155)(H,139,157)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/t58-,72+,73+,74-,75-,76+,77-,78+,79-,80-,81-,82+,83+,84+,87+/m1/s1

Standard InChI Key:  TUVGTYYRIZRACC-BKQSFJETSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4879058

    ---

Associated Targets(Human)

KRAS Tclin GTPase KRas (1864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H358 (882 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: 2226.93Molecular Weight (Monoisotopic): 2225.0263AlogP: #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. Buyanova M, Cai S, Cooper J, Rhodes C, Salim H, Sahni A, Upadhyaya P, Yang R, Sarkar A, Li N, Wang QE, Pei D..  (2021)  Discovery of a Bicyclic Peptidyl Pan-Ras Inhibitor.,  64  (17.0): [PMID:34415745] [10.1021/acs.jmedchem.1c01130]

Source