(2S,4R)-1-(2-(3-(2-(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)ethoxy)isoxazol-5-yl)-3-methylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5175980

PubChem CID: 163401017

Max Phase: Preclinical

Molecular Formula: C51H60N12O6S

Molecular Weight: 969.19

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC3)no2)C(C)C)cc1

Standard InChI:  InChI=1S/C51H60N12O6S/c1-30(2)46(50(67)62-28-38(64)20-42(62)49(66)53-23-32-8-10-34(11-9-32)47-31(3)56-29-70-47)44-22-45(59-69-44)68-19-18-60-16-14-33(15-17-60)35-24-54-51(55-25-35)63-36-12-13-37(63)27-61(26-36)41-21-40(57-58-48(41)52)39-6-4-5-7-43(39)65/h4-11,21-22,24-25,29-30,33,36-38,42,46,64-65H,12-20,23,26-28H2,1-3H3,(H2,52,58)(H,53,66)/t36?,37?,38-,42+,46?/m1/s1

Standard InChI Key:  ARAYAAURWWXPNH-WEVLVNODSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5175980

   ---

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: 969.19

Molecular Weight (Monoisotopic): 968.4479

AlogP: 5.78

#Rotatable Bonds: 15

Polar Surface Area: 225.32

Molecular Species: NEUTRAL

HBA: 17

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.45

CX Basic pKa: 7.79

CX LogP: 4.10

CX LogD: 3.82

Aromatic Rings: 6

Heavy Atoms: 70

QED Weighted: 0.10

Np Likeness Score: -0.83

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