ID: ALA5191903

Max Phase: Preclinical

Molecular Formula: C57H72N12O5S

Molecular Weight: 1037.35

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC3(CC[C@H](N4CCC(c5cnc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)nc5)CC4)CC3)C2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H72N12O5S/c1-34-49(75-33-62-34)37-11-9-35(10-12-37)27-59-53(73)47-23-43(70)32-68(47)54(74)50(56(2,3)4)63-52(72)38-25-57(26-38)19-15-40(16-20-57)66-21-17-36(18-22-66)39-28-60-55(61-29-39)69-41-13-14-42(69)31-67(30-41)46-24-45(64-65-51(46)58)44-7-5-6-8-48(44)71/h5-12,24,28-29,33,36,38,40-43,47,50,70-71H,13-23,25-27,30-32H2,1-4H3,(H2,58,65)(H,59,73)(H,63,72)/t38-,40-,41?,42?,43-,47+,50-,57?/m1/s1

Standard InChI Key:  FAAGVFKOTMTQQG-MJACFWPESA-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: 1037.35

Molecular Weight (Monoisotopic): 1036.5469

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:

Heavy Atoms:

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