ABT-546

ID: ALA4761843

Chembl Id: CHEMBL4761843

PubChem CID: 162659063

Max Phase: Preclinical

Molecular Formula: C37H56N2O9S

Molecular Weight: 532.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC.Cc1ccc(S(=O)(=O)O)cc1

Standard InChI:  InChI=1S/C30H48N2O6.C7H8O3S/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3;1-6-2-4-7(5-3-6)11(8,9)10/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35);2-5H,1H3,(H,8,9,10)/t22-,23+,27-;/m1./s1

Standard InChI Key:  AADJQCRYJYCVDO-KQQHTNMISA-N

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: 532.72

Molecular Weight (Monoisotopic): 532.3512

AlogP: 5.54

#Rotatable Bonds: 15

Polar Surface Area: 88.54

Molecular Species: ZWITTERION

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.24

CX Basic pKa: 8.90

CX LogP: 2.84

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: 0.08

References

1.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

2. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

3. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

4. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

5. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library