BI_1675

ID: ALA4516471

Chembl Id: CHEMBL4516471

PubChem CID: 155540255

Max Phase: Preclinical

Molecular Formula: C29H38N4O7

Molecular Weight: 554.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccncc3)CN2C1=O)OC1CCCC1

Standard InChI:  InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1

Standard InChI Key:  WJXNVDYYZYLOAF-GILVJNHZSA-N

Alternative Forms

1. Parent:

   

   ALA4516471

   BI 1675

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: 554.64

Molecular Weight (Monoisotopic): 554.2740

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 147.16

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.60

CX Basic pKa: 6.46

CX LogP: 1.14

CX LogD: 0.17

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.47

Np Likeness Score: 0.47

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)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

4. 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