ID: ALA4739983

Max Phase: Preclinical

Molecular Formula: C41H42N4O12S3

Molecular Weight: 879.00

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C41H42N4O12S3/c1-27-12-21-38(37(24-27)57-5)59(50,51)43-41(47)40(28-8-6-9-31(25-28)56-4)44-23-22-34-35(44)10-7-11-36(34)45(60(52,53)33-19-15-30(55-3)16-20-33)26-39(46)42-58(48,49)32-17-13-29(54-2)14-18-32/h6-21,24-25,40H,22-23,26H2,1-5H3,(H,42,46)(H,43,47)

Standard InChI Key:  JTDWZQZKKFDOFM-UHFFFAOYSA-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

Properties

Molecular Weight: 879.00

Molecular Weight (Monoisotopic): 878.1961

AlogP: 4.34

#Rotatable Bonds: 16

Polar Surface Area: 204.02

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.67

CX Basic pKa:

CX LogP: 5.19

CX LogD: 3.31

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.14

Np Likeness Score: -0.98

References

1. Zhou HS,Hu LB,Zhang H,Shan WX,Wang Y,Li X,Liu T,Zhao J,You QD,Jiang ZY.  (2020)  Design, Synthesis, and Structure-Activity Relationships of Indoline-Based Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-Like 2 (Keap1-Nrf2) Protein-Protein Interaction Inhibitors.,  63  (19.0): [PMID:32902980] [10.1021/acs.jmedchem.0c01116]

2. Narayanan D, Tran KT, Pallesen JS, Solbak SMØ, Qin Y, Mukminova E, Luchini M, Vasilyeva KO, González Chichón D, Goutsiou G, Poulsen C, Haapanen N, Popowicz GM, Sattler M, Olagnier D, Gajhede M, Bach A..  (2022)  Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.,  65  (21.0): [PMID:36263945] [10.1021/acs.jmedchem.2c00830]

Source

Source(1):

• Scientific Literature