ID: ALA5185804

Max Phase: Preclinical

Molecular Formula: C57H70N12O5S

Molecular Weight: 1035.33

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3CC4(C3)C[C@H](N3CCC(c5cnc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)nc5)CC3)C4)C(C)(C)C)CC2)cc1

Standard InChI:  InChI=1S/C57H70N12O5S/c1-33-48(75-32-61-33)35-9-11-38(12-10-35)57(17-18-57)63-52(73)46-21-42(70)31-68(46)53(74)49(55(2,3)4)62-51(72)36-23-56(24-36)25-41(26-56)66-19-15-34(16-20-66)37-27-59-54(60-28-37)69-39-13-14-40(69)30-67(29-39)45-22-44(64-65-50(45)58)43-7-5-6-8-47(43)71/h5-12,22,27-28,32,34,36,39-42,46,49,70-71H,13-21,23-26,29-31H2,1-4H3,(H2,58,65)(H,62,72)(H,63,73)/t36-,39?,40?,41-,42-,46+,49-,56?/m1/s1

Standard InChI Key:  BRXUZQLPIXZYFU-HXDJGGAESA-N

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

Properties

Molecular Weight: 1035.33

Molecular Weight (Monoisotopic): 1034.5313

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Sabnis RW..  (2022)  Novel SMARCA Degraders for Treating Cancer.,  13  (10.0): [PMID:36267129] [10.1021/acsmedchemlett.2c00379]

Source

Source(1):

• Scientific Literature