(2S,4R)-1-((S)-2-(6-(4-(4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-7-methoxy-2-methylquinazolin-6-yl)piperidin-1-yl)-6-oxohexanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA5279126

Chembl Id: CHEMBL5279126

Max Phase: Preclinical

Molecular Formula: C53H66F3N9O6S

Molecular Weight: 1014.23

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1

Standard InChI:  InChI=1S/C53H66F3N9O6S/c1-29(33-13-15-35(16-14-33)47-31(3)58-28-72-47)60-50(69)43-24-39(66)27-65(43)51(70)48(52(5,6)7)63-45(67)11-9-10-12-46(68)64-19-17-34(18-20-64)40-25-41-42(26-44(40)71-8)61-32(4)62-49(41)59-30(2)36-21-37(53(54,55)56)23-38(57)22-36/h13-16,21-23,25-26,28-30,34,39,43,48,66H,9-12,17-20,24,27,57H2,1-8H3,(H,60,69)(H,63,67)(H,59,61,62)/t29-,30+,39+,43-,48+/m0/s1

Standard InChI Key:  SCKVBJQVIWIMMY-AHHHCUNGSA-N

Alternative Forms

  1. Parent:

    ALA5279126

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Associated Targets(Human)

SOS1 Tchem VHL/SOS1 (144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SOS1 Tchem SOS1/VHL/ELOC/ELOB (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SOS1 Tchem Son of sevenless homolog 1 (1023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 1014.23Molecular Weight (Monoisotopic): 1013.4809AlogP: #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. Zhou Z, Zhou G, Zhou C, Fan Z, Cui R, Li Y, Li R, Gu Y, Li H, Ge Z, Cai X, Jiang B, Wang D, Zheng M, Xu T, Zhang S..  (2023)  Discovery of a Potent, Cooperative, and Selective SOS1 PROTAC ZZ151 with In Vivo Antitumor Efficacy in KRAS-Mutant Cancers.,  66  (6): [PMID:36897932] [10.1021/acs.jmedchem.3c00075]

Source