ID: ALA4871539

Max Phase: Preclinical

Molecular Formula: C46H59ClN10O10S

Molecular Weight: 979.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4Cl)c(N)n3)CC2)[C@@H]1N

Standard InChI:  InChI=1S/C46H59ClN10O10S/c1-28-40(48)46(27-67-28)14-18-56(19-15-46)34-26-52-43(41(49)54-34)68-33-9-3-8-31(39(33)47)53-36(59)13-12-35(58)51-17-5-21-65-23-25-66-24-22-64-20-4-16-50-30-7-2-6-29-38(30)45(63)57(44(29)62)32-10-11-37(60)55-42(32)61/h2-3,6-9,26,28,32,40,50H,4-5,10-25,27,48H2,1H3,(H2,49,54)(H,51,58)(H,53,59)(H,55,60,61)/t28-,32?,40+/m0/s1

Standard InChI Key:  GOEFYTZABOPTQD-PXUBBKKOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 979.56

Molecular Weight (Monoisotopic): 978.3825

AlogP: 3.37

#Rotatable Bonds: 23

Polar Surface Area: 271.76

Molecular Species: BASE

HBA: 17

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.55

CX Basic pKa: 9.48

CX LogP: 1.54

CX LogD: -0.50

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -0.66

References

1. Yang X, Wang Z, Pei Y, Song N, Xu L, Feng B, Wang H, Luo X, Hu X, Qiu X, Feng H, Yang Y, Zhou Y, Li J, Zhou B..  (2021)  Discovery of thalidomide-based PROTAC small molecules as the highly efficient SHP2 degraders.,  218  [PMID:33780898] [10.1016/j.ejmech.2021.113341]

2. Song Y, Wang S, Zhao M, Yang X, Yu B..  (2022)  Strategies Targeting Protein Tyrosine Phosphatase SHP2 for Cancer Therapy.,  65  (4.0): [PMID:35157464] [10.1021/acs.jmedchem.1c02008]

Source

Source(1):

• Scientific Literature