BI_1230

ID: ALA4588900

Chembl Id: CHEMBL4588900

PubChem CID: 59126962

Max Phase: Preclinical

Molecular Formula: C42H52N6O9S

Molecular Weight: 816.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1C

Standard InChI:  InChI=1S/C42H52N6O9S/c1-23(2)36(49)46-40-44-31(22-58-40)30-19-34(28-16-17-33(55-4)24(3)35(28)43-30)56-27-18-32-37(50)47-42(39(52)53)20-25(42)12-8-6-5-7-9-15-29(38(51)48(32)21-27)45-41(54)57-26-13-10-11-14-26/h8,12,16-17,19,22-23,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b12-8-/t25?,27-,29+,32+,42-/m1/s1

Standard InChI Key:  YQCVJBZPFAJZFJ-DVUQJCTJSA-N

Alternative Forms

1. Parent:

   

   ALA4588900

   BI 1230

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 816.98

Molecular Weight (Monoisotopic): 816.3516

AlogP: 6.14

#Rotatable Bonds: 9

Polar Surface Area: 198.38

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa: 2.33

CX LogP: 6.16

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.18

Np Likeness Score: -0.07

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BI-1230,  [10.6019/CHEMBL4507284]

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

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

Source

Source(2):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library