(2S,4R)-1-(2-(3-(4-(4-(2-(3-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl)piperidin-1-yl)butoxy)isoxazol-5-yl)-3-methylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5179428

PubChem CID: 163401039

Max Phase: Preclinical

Molecular Formula: C53H64N12O6S

Molecular Weight: 997.24

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCCN3CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC3)no2)C(C)C)cc1

Standard InChI:  InChI=1S/C53H64N12O6S/c1-32(2)48(52(69)64-30-40(66)22-44(64)51(68)55-25-34-10-12-36(13-11-34)49-33(3)58-31-72-49)46-24-47(61-71-46)70-21-7-6-18-62-19-16-35(17-20-62)37-26-56-53(57-27-37)65-38-14-15-39(65)29-63(28-38)43-23-42(59-60-50(43)54)41-8-4-5-9-45(41)67/h4-5,8-13,23-24,26-27,31-32,35,38-40,44,48,66-67H,6-7,14-22,25,28-30H2,1-3H3,(H2,54,60)(H,55,68)/t38?,39?,40-,44+,48?/m1/s1

Standard InChI Key:  DPWBQUYUAVGXOX-LTYCCJPWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5179428

   ---

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

Calculated Properties

Molecular Weight: 997.24

Molecular Weight (Monoisotopic): 996.4792

AlogP: 6.56

#Rotatable Bonds: 17

Polar Surface Area: 225.32

Molecular Species: BASE

HBA: 17

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.35

CX Basic pKa: 9.15

CX LogP: 4.15

CX LogD: 3.43

Aromatic Rings: 6

Heavy Atoms: 72

QED Weighted: 0.07

Np Likeness Score: -0.81

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