BAY-5627

ID: ALA5303463

Max Phase: Preclinical

Molecular Formula: C26H36N6O5S

Molecular Weight: 544.68

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCOCC2)cc1Nc1ccc2c(n1)N(C1CCN(C)CC1)[C@H](C)C(=O)N2C

Standard InChI:  InChI=1S/C26H36N6O5S/c1-18-26(33)30(3)22-6-8-24(28-25(22)32(18)19-9-11-29(2)12-10-19)27-21-17-20(5-7-23(21)36-4)38(34,35)31-13-15-37-16-14-31/h5-8,17-19H,9-16H2,1-4H3,(H,27,28)/t18-/m1/s1

Standard InChI Key:  JYOGZDDDPSZIOK-GOSISDBHSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5303463

   ---

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: 544.68

Molecular Weight (Monoisotopic): 544.2468

AlogP: 2.12

#Rotatable Bonds: 6

Polar Surface Area: 107.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 1.57

CX LogD: 0.50

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.59

Np Likeness Score: -1.39

References

1. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

2. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(1):

• EUbOPEN Chemogenomic Library