GSI-NC

ID: ALA4777443

Chembl Id: CHEMBL4777443

Max Phase: Preclinical

Molecular Formula: C28H35ClF2N2O4S

Molecular Weight: 569.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCCC1CN[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C28H35ClF2N2O4S/c1-27(2,3)37-26(34)33-16-4-5-22(33)18-32-21-12-14-28(15-13-21,24-17-20(30)8-11-25(24)31)38(35,36)23-9-6-19(29)7-10-23/h6-11,17,21-22,32H,4-5,12-16,18H2,1-3H3/t21-,22?,28+

Standard InChI Key:  TTWGDSSADVBNQY-LMGRWQENSA-N

Alternative Forms

1. Parent:

   

   ALA4777443

   ---

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: 569.11

Molecular Weight (Monoisotopic): 568.1974

AlogP: 6.22

#Rotatable Bonds: 6

Polar Surface Area: 75.71

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 5.93

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -0.98

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 Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

4. 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