ID: ALA5204025

Max Phase: Preclinical

Molecular Formula: C54H67N13O5S

Molecular Weight: 1010.28

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC3(C2)C[C@H](N2CCN(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC2)C3)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H67N13O5S/c1-32-46(73-31-59-32)34-11-9-33(10-12-34)25-56-50(71)44-19-40(68)30-66(44)51(72)47(53(2,3)4)60-49(70)35-21-54(22-35)23-38(24-54)63-15-17-64(18-16-63)39-26-57-52(58-27-39)67-36-13-14-37(67)29-65(28-36)43-20-42(61-62-48(43)55)41-7-5-6-8-45(41)69/h5-12,20,26-27,31,35-38,40,44,47,68-69H,13-19,21-25,28-30H2,1-4H3,(H2,55,62)(H,56,71)(H,60,70)/t35-,36?,37?,38-,40-,44+,47-,54?/m1/s1

Standard InChI Key:  QEEBYRUSJJKOQV-UJZQFIGNSA-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: 1010.28

Molecular Weight (Monoisotopic): 1009.5109

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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