ID: ALA4746600

Max Phase: Preclinical

Molecular Formula: C55H70N12O4S

Molecular Weight: 995.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C55H70N12O4S/c1-37-48(72-36-58-37)39-21-19-38(20-22-39)33-56-51(70)46-32-44(68)35-66(46)52(71)49(55(2,3)4)62-47(69)18-10-5-6-13-27-64-28-30-65(31-29-64)42-25-23-41(24-26-42)59-53-57-34-45-50(63-53)67(43-16-11-12-17-43)54(61-45)60-40-14-8-7-9-15-40/h7-9,14-15,19-26,34,36,43-44,46,49,68H,5-6,10-13,16-18,27-33,35H2,1-4H3,(H,56,70)(H,60,61)(H,62,69)(H,57,59,63)/t44-,46+,49-/m1/s1

Standard InChI Key:  MCPFQJKJCFMAIH-CRHSMECVSA-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: 995.31

Molecular Weight (Monoisotopic): 994.5364

AlogP: 8.74

#Rotatable Bonds: 19

Polar Surface Area: 185.77

Molecular Species: BASE

HBA: 14

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.67

CX Basic pKa: 8.59

CX LogP: 7.71

CX LogD: 6.50

Aromatic Rings: 6

Heavy Atoms: 72

QED Weighted: 0.05

Np Likeness Score: -0.89

References

1. Zhao HY,Yang XY,Lei H,Xi XX,Lu SM,Zhang JJ,Xin M,Zhang SQ.  (2020)  Discovery of potent small molecule PROTACs targeting mutant EGFR.,  208  [PMID:32883633] [10.1016/j.ejmech.2020.112781]

2. Zhao HY, Wang HP, Mao YZ, Zhang H, Xin M, Xi XX, Lei H, Mao S, Li DH, Zhang SQ..  (2022)  Discovery of Potent PROTACs Targeting EGFR Mutants through the Optimization of Covalent EGFR Ligands.,  65  (6.0): [PMID:35254067] [10.1021/acs.jmedchem.1c01827]

Source

Source(1):

• Scientific Literature