(2S,4R)-1((S))-2-(4-(4-(4-(6-Chloro-1-(4-fluoro-3,5-dimethylbenzyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1H-benzo[d]imidazol-4-yl)-piperazin-1-yl)butanamido)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)-pyrrolidine-2-carboxamide

ID: ALA5208458

PubChem CID: 168296858

Max Phase: Preclinical

Molecular Formula: C56H73ClFN11O5S

Molecular Weight: 1066.79

Names and Identifiers

Canonical SMILES:  Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F

Standard InChI:  InChI=1S/C56H73ClFN11O5S/c1-34-22-38(23-35(2)48(34)58)27-69-44-25-41(57)24-43(49(44)64-54(69)67-31-56(32-67)29-59-30-56)66-20-18-65(19-21-66)17-9-11-46(71)60-16-8-10-47(72)63-51(55(5,6)7)53(74)68-28-42(70)26-45(68)52(73)62-36(3)39-12-14-40(15-13-39)50-37(4)61-33-75-50/h12-15,22-25,33,36,42,45,51,59,70H,8-11,16-21,26-32H2,1-7H3,(H,60,71)(H,62,73)(H,63,72)/t36-,42+,45-,51+/m0/s1

Standard InChI Key:  GGQNUIQRAOZHGV-PMAWTLHNSA-N

Molfile:  

 
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Alternative Forms

1. Parent:

   

   ALA5208458

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1066.79

Molecular Weight (Monoisotopic): 1065.5189

AlogP: ┄

#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 C, Fan Z, Zhou Z, Li Y, Cui R, Liu C, Zhou G, Diao X, Jiang H, Zheng M, Zhang S, Xu T..  (2022)  Discovery of the First-in-Class Agonist-Based SOS1 PROTACs Effective in Human Cancer Cells Harboring Various KRAS Mutations.,  65  (5.0): [PMID:35230841] [10.1021/acs.jmedchem.1c01774]

Source

Source(1):

• Scientific Literature