N,N'-(((((1H-1,2,3-triazol-4-yl)methyl)(4-(((1H-1,2,3-triazol-4-yl)methyl)(hydrosulfonyl)amino)naphthalen-1-yl)amino)sulfonyl)bis(4,1-phenylene))diacetamide

ID: ALA4515723

PubChem CID: 155539746

Max Phase: Preclinical

Molecular Formula: C32H30N10O6S2

Molecular Weight: 714.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)N(Cc2c[nH]nn2)c2ccc(N(Cc3c[nH]nn3)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C32H30N10O6S2/c1-21(43)35-23-7-11-27(12-8-23)49(45,46)41(19-25-17-33-39-37-25)31-15-16-32(30-6-4-3-5-29(30)31)42(20-26-18-34-40-38-26)50(47,48)28-13-9-24(10-14-28)36-22(2)44/h3-18H,19-20H2,1-2H3,(H,35,43)(H,36,44)(H,33,37,39)(H,34,38,40)

Standard InChI Key:  WOTGMDIMMYQXRU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515723

   ---

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: 714.79

Molecular Weight (Monoisotopic): 714.1791

AlogP: 3.78

#Rotatable Bonds: 12

Polar Surface Area: 216.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.50

CX Basic pKa: 0.43

CX LogP: 2.32

CX LogD: 2.29

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.93

References

1. Lu MC, Tan SJ, Ji JA, Chen ZY, Yuan ZW, You QD, Jiang ZY..  (2016)  Polar Recognition Group Study of Keap1-Nrf2 Protein-Protein Interaction Inhibitors.,  7  (9): [PMID:27660687] [10.1021/acsmedchemlett.5b00407]

Source

Source(1):

• Scientific Literature