(2R,4S)-N-(2-(2-(4-((4-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)piperazin-1-yl)methyl)phenoxy)ethoxy)-4-(4-methylthiazol-5-yl)benzyl)-1-((R)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA5278697

Chembl Id: CHEMBL5278697

Max Phase: Preclinical

Molecular Formula: C49H58FN9O7S

Molecular Weight: 936.12

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1

Standard InChI:  InChI=1S/C49H58FN9O7S/c1-30-42(67-29-53-30)32-11-12-33(26-52-45(62)39-24-34(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)15-16-49)41(23-32)66-22-21-65-35-13-9-31(10-14-35)27-57-17-19-58(20-18-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,34,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t34-,39+,43-/m0/s1

Standard InChI Key:  IVARZBJJMMUJHI-QQCMMSCGSA-N

Alternative Forms

1. Parent:

   

   ALA5278697

   ---

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: 936.12

Molecular Weight (Monoisotopic): 935.4164

AlogP: 5.25

#Rotatable Bonds: 16

Polar Surface Area: 208.60

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.45

CX Basic pKa: 7.26

CX LogP: 3.69

CX LogD: 3.61

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: -0.72

References

1. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source

Source(1):

• Scientific Literature