2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-(((1r,4r)-4-methoxycyclohexyl)methylamino)-3-nitrophenylsulfonyl)benzamide

ID: ALA4228713

Chembl Id: CHEMBL4228713

Max Phase: Preclinical

Molecular Formula: C47H54ClN7O7S

Molecular Weight: 896.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,37-

Standard InChI Key:  CSBKUBOVPUXFLO-MAVVKCOWSA-N

Alternative Forms

1. Parent:

   

   ALA4228713

   A-1211212

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 896.51

Molecular Weight (Monoisotopic): 895.3494

AlogP: 9.44

#Rotatable Bonds: 14

Polar Surface Area: 172.03

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.96

CX LogP: 7.71

CX LogD: 7.83

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.07

Np Likeness Score: -0.94

References

1. DeGoey DA, Chen HJ, Cox PB, Wendt MD..  (2018)  Beyond the Rule of 5: Lessons Learned from AbbVie's Drugs and Compound Collection.,  61  (7): [PMID:28926247] [10.1021/acs.jmedchem.7b00717]

2. SGC Frankfurt.  (2021)  Data for DCP probe A-1211212,  [10.6019/CHEMBL4507310]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

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

5. EUbOPEN.  (2023)  Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

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

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

Source

Source(4):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library